3-(cyanomethoxy)-4-methylbenzoic acid

C10H9NO3 — CID 60702565

IUPAC3-(cyanomethoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC#N
InChIInChI=1S/C10H9NO3/c1-7-2-3-8(10(12)13)6-9(7)14-5-4-11/h2-3,6H,5H2,1H3,(H,12,13)
InChIKeyNGFQNCCFUXMBKX-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.60
Rot. Bonds3

About 3-(cyanomethoxy)-4-methylbenzoic acid

3-(cyanomethoxy)-4-methylbenzoic acid (PubChem CID 60702565) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-(cyanomethoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(cyanomethoxy)-4-methylbenzoic acid
PubChem CID60702565
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name3-(cyanomethoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC#N
InChIInChI=1S/C10H9NO3/c1-7-2-3-8(10(12)13)6-9(7)14-5-4-11/h2-3,6H,5H2,1H3,(H,12,13)
InChIKeyNGFQNCCFUXMBKX-UHFFFAOYSA-N
XLogP1.60
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
3-(2-cyanoethyl)-4-methylbenzoic acid
CID 131050997
3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60698832
2-(5-amino-2-methylphenoxy)acetonitrile
CID 43520229
2-(5-iodo-2-methylphenoxy)acetonitrile
CID 130741781
4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
CID 114471315
3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
CID 82165928
3-[3-(dimethylamino)-3-oxopropoxy]-4-methylbenzoic acid
CID 61379990
3-cyano-4-methylbenzoic acid
CID 10012188
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid
CID 61379968

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethoxy)-4-methylbenzoic acid?
The IUPAC name of 3-(cyanomethoxy)-4-methylbenzoic acid (CID 60702565) is 3-(cyanomethoxy)-4-methylbenzoic acid.
What is the SMILES notation for 3-(cyanomethoxy)-4-methylbenzoic acid?
The canonical SMILES for 3-(cyanomethoxy)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1OCC#N.
What is the InChIKey of 3-(cyanomethoxy)-4-methylbenzoic acid?
The InChIKey is NGFQNCCFUXMBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-7-2-3-8(10(12)13)6-9(7)14-5-4-11/h2-3,6H,5H2,1H3,(H,12,13).
What are the key properties of 3-(cyanomethoxy)-4-methylbenzoic acid?
3-(cyanomethoxy)-4-methylbenzoic acid has a molecular weight of 191.19 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethoxy)-4-methylbenzoic acid is sourced from PubChem (CID 60702565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).