CAS
948551-74-4 Purity
96%
948551-74-4 Purity
96%
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5-Methoxy-4-isopropoxy-2-nitrobenzoic acid methyl ester
CAS
948553-02-4
Catalog Number
ACM948553024
Category
Other Products
Molecular Weight
269.250600 [g/mol]
Molecular Formula
C12H15NO6
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Specification
Synonyms
methyl 4-isopropoxy-5-methoxy-2-nitrobenzoate, 948553-02-4, ZINC22012764, QC-1105, KB-78706
IUPAC Name
methyl 5-methoxy-2-nitro-4-propan-2-yloxybenzoate
Canonical SMILES
CC(C)OC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)OC)OC
InChI Key
INHOMEHPASFBDO-UHFFFAOYSA-N
Exact Mass
269.09000
H-Bond Acceptor
6
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula is C12H15NO6.
When was the compound created and last modified?
The compound was created on May 28, 2009, and last modified on December 30, 2023.
What is the IUPAC Name of the compound?
The IUPAC Name is methyl 5-methoxy-2-nitro-4-propan-2-yloxybenzoate.
What is the InChIKey of the compound?
The InChIKey is INHOMEHPASFBDO-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES is CC(C)OC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)OC)OC.
What is the molecular weight of the compound?
The molecular weight is 269.25 g/mol.
How many hydrogen bond donor counts does the compound have?
The compound has 0 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 6 hydrogen bond acceptor counts.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 2.3.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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