2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid

C10H9NO4 — CID 86062059

IUPAC2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid
SMILESCOc1cccc(C(O)C#N)c1C(=O)O
InChIInChI=1S/C10H9NO4/c1-15-8-4-2-3-6(7(12)5-11)9(8)10(13)14/h2-4,7,12H,1H3,(H,13,14)
InChIKeyPDOKZFTVUSTEGZ-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.95
Rot. Bonds3

About 2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid

2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid (PubChem CID 86062059) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid
PubChem CID86062059
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid
SMILESCOc1cccc(C(O)C#N)c1C(=O)O
InChIInChI=1S/C10H9NO4/c1-15-8-4-2-3-6(7(12)5-11)9(8)10(13)14/h2-4,7,12H,1H3,(H,13,14)
InChIKeyPDOKZFTVUSTEGZ-UHFFFAOYSA-N
XLogP0.95
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze 2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid
CID 131265931
2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid
CID 171858557
[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
CID 2513611
2-cyano-2-(2-methoxyphenyl)acetamide
CID 16762344
2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile
CID 5087729
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile
CID 65434987
[2-[cyano(hydroxy)methyl]phenyl] butanoate
CID 87211702
phenyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 68736409
2-(2-bromo-3-hydroxy-4-methoxyphenyl)-2-hydroxyacetonitrile
CID 14020190
4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
CID 82139690
N-[cyano-(2-methoxyphenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 111464535

Frequently Asked Questions

What is the IUPAC name of 2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid?
The IUPAC name of 2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid (CID 86062059) is 2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid.
What is the SMILES notation for 2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid?
The canonical SMILES for 2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid is COc1cccc(C(O)C#N)c1C(=O)O.
What is the InChIKey of 2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid?
The InChIKey is PDOKZFTVUSTEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-8-4-2-3-6(7(12)5-11)9(8)10(13)14/h2-4,7,12H,1H3,(H,13,14).
What are the key properties of 2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid?
2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid has a molecular weight of 207.19 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid is sourced from PubChem (CID 86062059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).