4-carbamoyl-3-fluoro-2-methylbenzoic acid

C9H8FNO3 — CID 165441853

IUPAC4-carbamoyl-3-fluoro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C(N)=O)c1F
InChIInChI=1S/C9H8FNO3/c1-4-5(9(13)14)2-3-6(7(4)10)8(11)12/h2-3H,1H3,(H2,11,12)(H,13,14)
InChIKeyKDYHVCIWPXBWPM-UHFFFAOYSA-N
MW197.16 g/mol
LogP0.93
Rot. Bonds2

About 4-carbamoyl-3-fluoro-2-methylbenzoic acid

4-carbamoyl-3-fluoro-2-methylbenzoic acid (PubChem CID 165441853) has the molecular formula C9H8FNO3 and a molecular weight of 197.16 g/mol. Its IUPAC name is 4-carbamoyl-3-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name4-carbamoyl-3-fluoro-2-methylbenzoic acid
PubChem CID165441853
Molecular FormulaC9H8FNO3
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name4-carbamoyl-3-fluoro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C(N)=O)c1F
InChIInChI=1S/C9H8FNO3/c1-4-5(9(13)14)2-3-6(7(4)10)8(11)12/h2-3H,1H3,(H2,11,12)(H,13,14)
InChIKeyKDYHVCIWPXBWPM-UHFFFAOYSA-N
XLogP0.93
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-fluoro-3-methylbenzamide
CID 83385455
3-fluoro-2,4-dimethylbenzamide
CID 119006165
3-carbamoyl-2-fluorobenzoic acid
CID 91004020
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
2,3-dimethylterephthalic acid
CID 158313107
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738
3,4,5-trifluoro-2-methylbenzamide
CID 87559978
4-(chloromethyl)-3-fluoro-2-methylbenzoic acid
CID 165441855
3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 159928257
4-decyl-2-fluoro-3-methylbenzamide
CID 57359826
5-amino-3-fluoro-2,4-dimethylbenzoic acid
CID 84768923
3-carbamoyl-2,4-difluorobenzoic acid
CID 151336938

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-3-fluoro-2-methylbenzoic acid?
The IUPAC name of 4-carbamoyl-3-fluoro-2-methylbenzoic acid (CID 165441853) is 4-carbamoyl-3-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 4-carbamoyl-3-fluoro-2-methylbenzoic acid?
The canonical SMILES for 4-carbamoyl-3-fluoro-2-methylbenzoic acid is Cc1c(C(=O)O)ccc(C(N)=O)c1F.
What is the InChIKey of 4-carbamoyl-3-fluoro-2-methylbenzoic acid?
The InChIKey is KDYHVCIWPXBWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-4-5(9(13)14)2-3-6(7(4)10)8(11)12/h2-3H,1H3,(H2,11,12)(H,13,14).
What are the key properties of 4-carbamoyl-3-fluoro-2-methylbenzoic acid?
4-carbamoyl-3-fluoro-2-methylbenzoic acid has a molecular weight of 197.16 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-3-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 165441853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).