3-(cyanomethyl)-2-methylbenzoic acid

C10H9NO2 — CID 66621142

IUPAC3-(cyanomethyl)-2-methylbenzoic acid
SMILESCc1c(CC#N)cccc1C(=O)O
InChIInChI=1S/C10H9NO2/c1-7-8(5-6-11)3-2-4-9(7)10(12)13/h2-4H,5H2,1H3,(H,12,13)
InChIKeyVGEBYFNVPNMWMH-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.76
Rot. Bonds2

About 3-(cyanomethyl)-2-methylbenzoic acid

3-(cyanomethyl)-2-methylbenzoic acid (PubChem CID 66621142) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-(cyanomethyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(cyanomethyl)-2-methylbenzoic acid
PubChem CID66621142
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-(cyanomethyl)-2-methylbenzoic acid
SMILESCc1c(CC#N)cccc1C(=O)O
InChIInChI=1S/C10H9NO2/c1-7-8(5-6-11)3-2-4-9(7)10(12)13/h2-4H,5H2,1H3,(H,12,13)
InChIKeyVGEBYFNVPNMWMH-UHFFFAOYSA-N
XLogP1.76
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-2-methylbenzoic acid?
The IUPAC name of 3-(cyanomethyl)-2-methylbenzoic acid (CID 66621142) is 3-(cyanomethyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(cyanomethyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(cyanomethyl)-2-methylbenzoic acid is Cc1c(CC#N)cccc1C(=O)O.
What is the InChIKey of 3-(cyanomethyl)-2-methylbenzoic acid?
The InChIKey is VGEBYFNVPNMWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-8(5-6-11)3-2-4-9(7)10(12)13/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of 3-(cyanomethyl)-2-methylbenzoic acid?
3-(cyanomethyl)-2-methylbenzoic acid has a molecular weight of 175.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-2-methylbenzoic acid is sourced from PubChem (CID 66621142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).