4-cyano-5-fluoro-2-methylbenzoic acid

C9H6FNO2 — CID 130980145

IUPAC4-cyano-5-fluoro-2-methylbenzoic acid
SMILESCc1cc(C#N)c(F)cc1C(=O)O
InChIInChI=1S/C9H6FNO2/c1-5-2-6(4-11)8(10)3-7(5)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeyOISMQXREQFPSLM-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.70
Rot. Bonds1

About 4-cyano-5-fluoro-2-methylbenzoic acid

4-cyano-5-fluoro-2-methylbenzoic acid (PubChem CID 130980145) has the molecular formula C9H6FNO2 and a molecular weight of 179.15 g/mol. Its IUPAC name is 4-cyano-5-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name4-cyano-5-fluoro-2-methylbenzoic acid
PubChem CID130980145
Molecular FormulaC9H6FNO2
Molecular Weight179.15 g/mol
Exact Mass179.04
IUPAC Name4-cyano-5-fluoro-2-methylbenzoic acid
SMILESCc1cc(C#N)c(F)cc1C(=O)O
InChIInChI=1S/C9H6FNO2/c1-5-2-6(4-11)8(10)3-7(5)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeyOISMQXREQFPSLM-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

4-cyano-5-fluoro-2-methoxybenzoic acid
CID 131092344
4-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991
5-cyano-4-ethyl-2-methylbenzoic acid
CID 130892603
2-cyano-5-fluoro-4-iodobenzoic acid
CID 130935447
4-bromo-2-fluoro-5-methylbenzonitrile
CID 34175419
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
5-fluoro-4-methoxy-2-methylbenzoic acid
CID 84769291
2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid
CID 117300905
5-cyano-2-fluoro-3-methylbenzoic acid
CID 131072266
2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
CID 160621649
5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile
CID 159510028
3-cyano-4-methylbenzoic acid
CID 10012188

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-fluoro-2-methylbenzoic acid?
The IUPAC name of 4-cyano-5-fluoro-2-methylbenzoic acid (CID 130980145) is 4-cyano-5-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 4-cyano-5-fluoro-2-methylbenzoic acid?
The canonical SMILES for 4-cyano-5-fluoro-2-methylbenzoic acid is Cc1cc(C#N)c(F)cc1C(=O)O.
What is the InChIKey of 4-cyano-5-fluoro-2-methylbenzoic acid?
The InChIKey is OISMQXREQFPSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2/c1-5-2-6(4-11)8(10)3-7(5)9(12)13/h2-3H,1H3,(H,12,13).
What are the key properties of 4-cyano-5-fluoro-2-methylbenzoic acid?
4-cyano-5-fluoro-2-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 4-cyano-5-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 130980145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).