4-cyano-5-fluoro-2-methoxybenzoic acid

C9H6FNO3 — CID 131092344

IUPAC4-cyano-5-fluoro-2-methoxybenzoic acid
SMILESCOc1cc(C#N)c(F)cc1C(=O)O
InChIInChI=1S/C9H6FNO3/c1-14-8-2-5(4-11)7(10)3-6(8)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeyJZVSANWBWCNCAB-UHFFFAOYSA-N
MW195.15 g/mol
LogP1.40
Rot. Bonds2

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

4-cyano-5-fluoro-2-methoxybenzoic acid (PubChem CID 131092344) has the molecular formula C9H6FNO3 and a molecular weight of 195.15 g/mol. Its IUPAC name is 4-cyano-5-fluoro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-cyano-5-fluoro-2-methoxybenzoic acid
PubChem CID131092344
Molecular FormulaC9H6FNO3
Molecular Weight195.15 g/mol
Exact Mass195.03
IUPAC Name4-cyano-5-fluoro-2-methoxybenzoic acid
SMILESCOc1cc(C#N)c(F)cc1C(=O)O
InChIInChI=1S/C9H6FNO3/c1-14-8-2-5(4-11)7(10)3-6(8)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeyJZVSANWBWCNCAB-UHFFFAOYSA-N
XLogP1.40
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile
CID 159510028
5-cyano-4-fluoro-2-methoxybenzoyl chloride
CID 171021975
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145
4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
CID 131530337
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867
4-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991
5-fluoro-2-methoxy-4-phenylbenzoic acid
CID 170991634
5-fluoro-4-methoxy-2-methylbenzoic acid
CID 84769291
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
2-cyano-5-fluoro-4-iodobenzoic acid
CID 130935447
4-acetyl-2-chloro-5-methoxybenzonitrile
CID 171002547
5-cyano-4-fluoro-2-methoxy-N-piperidin-4-ylbenzamide;hydrochloride
CID 90190051

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-fluoro-2-methoxybenzoic acid?
The IUPAC name of 4-cyano-5-fluoro-2-methoxybenzoic acid (CID 131092344) is 4-cyano-5-fluoro-2-methoxybenzoic acid.
What is the SMILES notation for 4-cyano-5-fluoro-2-methoxybenzoic acid?
The canonical SMILES for 4-cyano-5-fluoro-2-methoxybenzoic acid is COc1cc(C#N)c(F)cc1C(=O)O.
What is the InChIKey of 4-cyano-5-fluoro-2-methoxybenzoic acid?
The InChIKey is JZVSANWBWCNCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO3/c1-14-8-2-5(4-11)7(10)3-6(8)9(12)13/h2-3H,1H3,(H,12,13).
What are the key properties of 4-cyano-5-fluoro-2-methoxybenzoic acid?
4-cyano-5-fluoro-2-methoxybenzoic acid has a molecular weight of 195.15 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-fluoro-2-methoxybenzoic acid is sourced from PubChem (CID 131092344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).