2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid

C12H13NO3 — CID 82158655

IUPAC2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid
SMILESCOc1ccc(C)c(C(=O)O)c1CCC#N
InChIInChI=1S/C12H13NO3/c1-8-5-6-10(16-2)9(4-3-7-13)11(8)12(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyOQYAXTSRPLAGJB-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.16
Rot. Bonds4

About 2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid

2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid (PubChem CID 82158655) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid
PubChem CID82158655
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid
SMILESCOc1ccc(C)c(C(=O)O)c1CCC#N
InChIInChI=1S/C12H13NO3/c1-8-5-6-10(16-2)9(4-3-7-13)11(8)12(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyOQYAXTSRPLAGJB-UHFFFAOYSA-N
XLogP2.16
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-6-cyano-3-methoxybenzoic acid
CID 134651893
2-ethyl-3,6-dimethoxybenzoic acid
CID 84677566
3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116927391
2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid
CID 82159379
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
3-(2-cyanoethyl)-4-methylbenzoic acid
CID 131050997
2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile
CID 86076724
4-ethyl-8-methoxy-5-methyl-2-oxo-1H-quinoline-3-carboxylic acid
CID 84638531
2-(chloromethyl)-3,6-dimethylbenzoic acid
CID 171021941
6-amino-2-hydroxy-3-methoxybenzoic acid
CID 84768914
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
N-(3-cyanopropyl)-2,6-dimethoxybenzamide
CID 62666063

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid?
The IUPAC name of 2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid (CID 82158655) is 2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid.
What is the SMILES notation for 2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid?
The canonical SMILES for 2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid is COc1ccc(C)c(C(=O)O)c1CCC#N.
What is the InChIKey of 2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid?
The InChIKey is OQYAXTSRPLAGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-5-6-10(16-2)9(4-3-7-13)11(8)12(14)15/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid?
2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid has a molecular weight of 219.24 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid is sourced from PubChem (CID 82158655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).