3-(cyanomethoxy)-2-methylbenzoic acid

C10H9NO3 — CID 82829849

IUPAC3-(cyanomethoxy)-2-methylbenzoic acid
SMILESCc1c(OCC#N)cccc1C(=O)O
InChIInChI=1S/C10H9NO3/c1-7-8(10(12)13)3-2-4-9(7)14-6-5-11/h2-4H,6H2,1H3,(H,12,13)
InChIKeyJLIYQVXLEKKSFL-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.60
Rot. Bonds3

About 3-(cyanomethoxy)-2-methylbenzoic acid

3-(cyanomethoxy)-2-methylbenzoic acid (PubChem CID 82829849) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-(cyanomethoxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(cyanomethoxy)-2-methylbenzoic acid
PubChem CID82829849
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name3-(cyanomethoxy)-2-methylbenzoic acid
SMILESCc1c(OCC#N)cccc1C(=O)O
InChIInChI=1S/C10H9NO3/c1-7-8(10(12)13)3-2-4-9(7)14-6-5-11/h2-4H,6H2,1H3,(H,12,13)
InChIKeyJLIYQVXLEKKSFL-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

3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
CID 82829300
3-hexoxy-2-methylbenzoic acid
CID 82826739
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
CID 82827126
2-methyl-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 69362108
3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 82808864
3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid
CID 114491360
3-(cyanomethyl)-2-methylbenzoic acid
CID 66621142
3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 82808999
3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
CID 102663377
2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 82827437
3-(2-cyclopropylethoxy)-2-methylbenzoic acid
CID 82827361
3-acetyloxy-2-methylbenzoic acid
CID 3798557

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethoxy)-2-methylbenzoic acid?
The IUPAC name of 3-(cyanomethoxy)-2-methylbenzoic acid (CID 82829849) is 3-(cyanomethoxy)-2-methylbenzoic acid.
What is the SMILES notation for 3-(cyanomethoxy)-2-methylbenzoic acid?
The canonical SMILES for 3-(cyanomethoxy)-2-methylbenzoic acid is Cc1c(OCC#N)cccc1C(=O)O.
What is the InChIKey of 3-(cyanomethoxy)-2-methylbenzoic acid?
The InChIKey is JLIYQVXLEKKSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-7-8(10(12)13)3-2-4-9(7)14-6-5-11/h2-4H,6H2,1H3,(H,12,13).
What are the key properties of 3-(cyanomethoxy)-2-methylbenzoic acid?
3-(cyanomethoxy)-2-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)-2-methylbenzoic acid is sourced from PubChem (CID 82829849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).