5-cyano-2-fluoro-3-methylbenzoic acid

C9H6FNO2 — CID 131072266

IUPAC5-cyano-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(C#N)cc(C(=O)O)c1F
InChIInChI=1S/C9H6FNO2/c1-5-2-6(4-11)3-7(8(5)10)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeySEXLIAKMZALFEU-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.70
Rot. Bonds1

About 5-cyano-2-fluoro-3-methylbenzoic acid

5-cyano-2-fluoro-3-methylbenzoic acid (PubChem CID 131072266) has the molecular formula C9H6FNO2 and a molecular weight of 179.15 g/mol. Its IUPAC name is 5-cyano-2-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name5-cyano-2-fluoro-3-methylbenzoic acid
PubChem CID131072266
Molecular FormulaC9H6FNO2
Molecular Weight179.15 g/mol
Exact Mass179.04
IUPAC Name5-cyano-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(C#N)cc(C(=O)O)c1F
InChIInChI=1S/C9H6FNO2/c1-5-2-6(4-11)3-7(8(5)10)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeySEXLIAKMZALFEU-UHFFFAOYSA-N
XLogP1.70
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
4-fluoro-5-methylbenzene-1,3-dicarboxylic acid
CID 151692716
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid
CID 171802044
2-amino-5-cyano-3-methylbenzamide
CID 25156711
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145
5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride
CID 171028171
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
5-cyano-2-(furan-2-yl)-3-methylbenzoic acid
CID 168528431
6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid
CID 67468089

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-fluoro-3-methylbenzoic acid?
The IUPAC name of 5-cyano-2-fluoro-3-methylbenzoic acid (CID 131072266) is 5-cyano-2-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 5-cyano-2-fluoro-3-methylbenzoic acid?
The canonical SMILES for 5-cyano-2-fluoro-3-methylbenzoic acid is Cc1cc(C#N)cc(C(=O)O)c1F.
What is the InChIKey of 5-cyano-2-fluoro-3-methylbenzoic acid?
The InChIKey is SEXLIAKMZALFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2/c1-5-2-6(4-11)3-7(8(5)10)9(12)13/h2-3H,1H3,(H,12,13).
What are the key properties of 5-cyano-2-fluoro-3-methylbenzoic acid?
5-cyano-2-fluoro-3-methylbenzoic acid has a molecular weight of 179.15 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 131072266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).