2-cyano-3-methoxy-4-methylbenzoic acid

C10H9NO3 — CID 67048241

IUPAC2-cyano-3-methoxy-4-methylbenzoic acid
SMILESCOc1c(C)ccc(C(=O)O)c1C#N
InChIInChI=1S/C10H9NO3/c1-6-3-4-7(10(12)13)8(5-11)9(6)14-2/h3-4H,1-2H3,(H,12,13)
InChIKeyPAFMHFHVMFZNOF-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.57
Rot. Bonds2

About 2-cyano-3-methoxy-4-methylbenzoic acid

2-cyano-3-methoxy-4-methylbenzoic acid (PubChem CID 67048241) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-cyano-3-methoxy-4-methylbenzoic acid.

Molecular Properties

Compound Name2-cyano-3-methoxy-4-methylbenzoic acid
PubChem CID67048241
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name2-cyano-3-methoxy-4-methylbenzoic acid
SMILESCOc1c(C)ccc(C(=O)O)c1C#N
InChIInChI=1S/C10H9NO3/c1-6-3-4-7(10(12)13)8(5-11)9(6)14-2/h3-4H,1-2H3,(H,12,13)
InChIKeyPAFMHFHVMFZNOF-UHFFFAOYSA-N
XLogP1.57
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-4-ethyl-2-methoxybenzoic acid
CID 131530272
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
4-cyano-3-iodo-2-methoxybenzoic acid
CID 130775244
3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid
CID 131168125
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid
CID 160649455
2-chloro-4-cyano-3-methoxybenzoic acid
CID 119007461
methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
3-cyano-2-ethyl-4-methoxybenzoic acid
CID 131530269
methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611
4-cyano-2-ethyl-3-methoxybenzoic acid
CID 118821974

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-methoxy-4-methylbenzoic acid?
The IUPAC name of 2-cyano-3-methoxy-4-methylbenzoic acid (CID 67048241) is 2-cyano-3-methoxy-4-methylbenzoic acid.
What is the SMILES notation for 2-cyano-3-methoxy-4-methylbenzoic acid?
The canonical SMILES for 2-cyano-3-methoxy-4-methylbenzoic acid is COc1c(C)ccc(C(=O)O)c1C#N.
What is the InChIKey of 2-cyano-3-methoxy-4-methylbenzoic acid?
The InChIKey is PAFMHFHVMFZNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-6-3-4-7(10(12)13)8(5-11)9(6)14-2/h3-4H,1-2H3,(H,12,13).
What are the key properties of 2-cyano-3-methoxy-4-methylbenzoic acid?
2-cyano-3-methoxy-4-methylbenzoic acid has a molecular weight of 191.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-methoxy-4-methylbenzoic acid is sourced from PubChem (CID 67048241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).