2-chloro-4-cyano-3-methoxybenzoic acid

C9H6ClNO3 — CID 119007461

IUPAC2-chloro-4-cyano-3-methoxybenzoic acid
SMILESCOc1c(C#N)ccc(C(=O)O)c1Cl
InChIInChI=1S/C9H6ClNO3/c1-14-8-5(4-11)2-3-6(7(8)10)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeyXTWRVYZHXQROJL-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.92
Rot. Bonds2

About 2-chloro-4-cyano-3-methoxybenzoic acid

2-chloro-4-cyano-3-methoxybenzoic acid (PubChem CID 119007461) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 2-chloro-4-cyano-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-chloro-4-cyano-3-methoxybenzoic acid
PubChem CID119007461
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name2-chloro-4-cyano-3-methoxybenzoic acid
SMILESCOc1c(C#N)ccc(C(=O)O)c1Cl
InChIInChI=1S/C9H6ClNO3/c1-14-8-5(4-11)2-3-6(7(8)10)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeyXTWRVYZHXQROJL-UHFFFAOYSA-N
XLogP1.92
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-methoxyterephthalic acid
CID 126601706
2,3-dichloro-4-cyanobenzoic acid
CID 123228484
4-cyano-3-iodo-2-methoxybenzoic acid
CID 130775244
4-cyano-2-ethyl-3-methoxybenzoic acid
CID 118821974
4-borono-2-chloro-3-methoxybenzoic acid
CID 164895651
4-cyano-3-methoxy-2-nitrobenzoyl chloride
CID 171027100
2-cyano-3-methoxy-4-methylbenzoic acid
CID 67048241
methyl 2-chloro-4-cyano-3-formylbenzoate
CID 131450638
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
4-acetyl-2-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031263
methyl 2-chloro-4-cyano-3-methylbenzoate
CID 130064485

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-3-methoxybenzoic acid?
The IUPAC name of 2-chloro-4-cyano-3-methoxybenzoic acid (CID 119007461) is 2-chloro-4-cyano-3-methoxybenzoic acid.
What is the SMILES notation for 2-chloro-4-cyano-3-methoxybenzoic acid?
The canonical SMILES for 2-chloro-4-cyano-3-methoxybenzoic acid is COc1c(C#N)ccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-4-cyano-3-methoxybenzoic acid?
The InChIKey is XTWRVYZHXQROJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c1-14-8-5(4-11)2-3-6(7(8)10)9(12)13/h2-3H,1H3,(H,12,13).
What are the key properties of 2-chloro-4-cyano-3-methoxybenzoic acid?
2-chloro-4-cyano-3-methoxybenzoic acid has a molecular weight of 211.60 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-3-methoxybenzoic acid is sourced from PubChem (CID 119007461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).