4-chloro-2-(cyanomethyl)benzoic acid

C9H6ClNO2 — CID 12603203

IUPAC4-chloro-2-(cyanomethyl)benzoic acid
SMILESN#CCc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C9H6ClNO2/c10-7-1-2-8(9(12)13)6(5-7)3-4-11/h1-2,5H,3H2,(H,12,13)
InChIKeyCQZXFWVLZFAABW-UHFFFAOYSA-N
MW195.60 g/mol
LogP2.10
Rot. Bonds2

About 4-chloro-2-(cyanomethyl)benzoic acid

4-chloro-2-(cyanomethyl)benzoic acid (PubChem CID 12603203) has the molecular formula C9H6ClNO2 and a molecular weight of 195.60 g/mol. Its IUPAC name is 4-chloro-2-(cyanomethyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(cyanomethyl)benzoic acid
PubChem CID12603203
Molecular FormulaC9H6ClNO2
Molecular Weight195.60 g/mol
Exact Mass195.01
IUPAC Name4-chloro-2-(cyanomethyl)benzoic acid
SMILESN#CCc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C9H6ClNO2/c10-7-1-2-8(9(12)13)6(5-7)3-4-11/h1-2,5H,3H2,(H,12,13)
InChIKeyCQZXFWVLZFAABW-UHFFFAOYSA-N
XLogP2.10
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyanomethyl)-4-nitrobenzoic acid
CID 70395792
2-(cyanomethyl)-4-octylbenzoic acid
CID 135331865
2-(2-benzyl-5-chlorophenyl)acetonitrile
CID 154091984
5-chloro-2-(cyanomethyl)benzonitrile
CID 12668062
4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid
CID 114845031
4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid
CID 163677042
2-(2-carboxyphenyl)-5-chlorobenzoic acid;dihydrochloride
CID 67933497
3-(cyanomethyl)-2-methylbenzoic acid
CID 66621142
4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 114845033
4-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 175278741
2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
CID 103252963
2-[(5-chloro-2-cyanophenoxy)methyl]benzoic acid
CID 114322427

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(cyanomethyl)benzoic acid?
The IUPAC name of 4-chloro-2-(cyanomethyl)benzoic acid (CID 12603203) is 4-chloro-2-(cyanomethyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(cyanomethyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(cyanomethyl)benzoic acid is N#CCc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(cyanomethyl)benzoic acid?
The InChIKey is CQZXFWVLZFAABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c10-7-1-2-8(9(12)13)6(5-7)3-4-11/h1-2,5H,3H2,(H,12,13).
What are the key properties of 4-chloro-2-(cyanomethyl)benzoic acid?
4-chloro-2-(cyanomethyl)benzoic acid has a molecular weight of 195.60 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(cyanomethyl)benzoic acid is sourced from PubChem (CID 12603203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).