CAS
99301-78-6 Purity
96%
99301-78-6 Purity
96%
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5-Bromo-3-hydroxy-3-(pyridin-2-ylmethyl)-1H-indol-2-one
CAS
99304-31-1
Catalog Number
ACM99304311
Category
Other Products
Molecular Weight
319.153 g/mol
Molecular Formula
C14H11BrN2O2
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Specification
Synonyms
Maybridge1_006362, Oprea1_746768, Oprea1_830650, MLS000107748, MLS002539926, STOCK1S-49533, HMS559J04, BRN 5571678, MolPort-001-563-601, MolPort-001-682-753, CID57491, 3-(Pyridyl-2-methyl)-5-bromodioxindole, STK026243, BAS 00631057, LS-83767, SMR000103712, AG-690/37071301, 1,3-Dihydro-5-bromo-3-hydroxy-3-(2-pyridinylmethyl)-2H-indol-2-one, 2H-INDOL-2-ONE, 1,3-DIHYDRO-5-BROMO-3-HYDROXY-3-(2-PYRIDINYLMETHYL)-, 5-Bromo-3-hydroxy-3-pyridin-2-ylmethyl-1,3-dihydro-indol-2-one
IUPAC Name
5-bromo-3-hydroxy-3-(pyridin-2-ylmethyl)-1H-indol-2-one
Canonical SMILES
C1=CC=NC(=C1)CC2(C3=C(C=CC(=C3)Br)NC2=O)O
InChI Key
APILDSXOVHTVRI-UHFFFAOYSA-N
Boiling Point
525.5ºC at 760 mmHg
Flash Point
271.6ºC
Density
1.643g/cm³
Exact Mass
318.00000
H-Bond Acceptor
3
H-Bond Donor
2
What is the molecular formula of the compound?
The molecular formula is C14H11BrN2O2.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 5-bromo-3-hydroxy-3-(pyridin-2-ylmethyl)-1H-indol-2-one.
What is the InChI of the compound?
The InChI is InChI=1S/C14H11BrN2O2/c15-9-4-5-12-11(7-9)14(19,13(18)17-12)8-10-3-1-2-6-16-10/h1-7,19H,8H2,(H,17,18).
What is the InChIKey of the compound?
The InChIKey is APILDSXOVHTVRI-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES is C1=CC=NC(=C1)CC2(C3=C(C=CC(=C3)Br)NC2=O)O.
What is the molecular weight of the compound?
The molecular weight is 319.15 g/mol.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 1.7.
How many hydrogen bond donor counts does the compound have?
The compound has 2 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 3 hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has 2 rotatable bond counts.
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