CAS
959237-50-4 Purity
96%
959237-50-4 Purity
96%
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3-(Chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole
CAS
959237-80-0
Catalog Number
ACM959237800
Category
Other Products
Molecular Weight
158.585580 [g/mol]
Molecular Formula
C6H7ClN2O
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Specification
Synonyms
3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole, 959237-80-0, AC1Q3U6G, Ambcb4014786, CTK5H8356, MolPort-005-226-390, ZINC19090180, AKOS009092092, AB53827, AG-H-94387, MCULE-9121294801, AB1007476, EN300-24402, 1,2,4-OXADIAZOLE, 3-(CHLOROMETHYL)-5-CYCLOPROPYL-
IUPAC Name
3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole
Canonical SMILES
C1CC1C2=NC(=NO2)CCl
InChI Key
VIIBOHRJBXNITD-UHFFFAOYSA-N
Boiling Point
259.5ºC at 760 mmHg
Flash Point
110.7ºC
Density
1.386g/cm³
Exact Mass
158.02500
H-Bond Acceptor
3
H-Bond Donor
0
What is the molecular formula of the compound associated with PubChem CID 28063997?
The molecular formula is C6H7ClN2O.
What is the computed molecular weight of the compound?
The computed molecular weight is 158.58 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole.
What is the InChIKey of the compound?
The InChIKey is VIIBOHRJBXNITD-UHFFFAOYSA-N.
How many hydrogen bond acceptors does the compound have?
The compound has 3 hydrogen bond acceptors.
What is the topological polar surface area of the compound?
The topological polar surface area is 38.9 Ų.
Does the compound have any defined atom stereocenters?
No, the compound does not have any defined atom stereocenters.
How many rotatable bonds does the compound have?
The compound has 2 rotatable bonds.
Is the compound considered canonicalized?
Yes, the compound is canonicalized.
What is the PubChem release date for the computed properties listed?
The computed properties were released on May 7, 2021.
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