3-(2-methylphenyl)-3-oxopropanenitrile

C10H9NO — CID 2064033

IUPAC3-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(=O)CC#N
InChIInChI=1S/C10H9NO/c1-8-4-2-3-5-9(8)10(12)6-7-11/h2-5H,6H2,1H3
InChIKeyDMTQMHCHBQZTOJ-UHFFFAOYSA-N
MW159.19 g/mol
LogP2.09
Rot. Bonds2

About 3-(2-methylphenyl)-3-oxopropanenitrile

3-(2-methylphenyl)-3-oxopropanenitrile (PubChem CID 2064033) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 3-(2-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-methylphenyl)-3-oxopropanenitrile
PubChem CID2064033
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name3-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(=O)CC#N
InChIInChI=1S/C10H9NO/c1-8-4-2-3-5-9(8)10(12)6-7-11/h2-5H,6H2,1H3
InChIKeyDMTQMHCHBQZTOJ-UHFFFAOYSA-N
XLogP2.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(2-methylphenyl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-methylphenyl)-3-oxopropanenitrile (CID 2064033) is 3-(2-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-methylphenyl)-3-oxopropanenitrile is Cc1ccccc1C(=O)CC#N.
What is the InChIKey of 3-(2-methylphenyl)-3-oxopropanenitrile?
The InChIKey is DMTQMHCHBQZTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-8-4-2-3-5-9(8)10(12)6-7-11/h2-5H,6H2,1H3.
What are the key properties of 3-(2-methylphenyl)-3-oxopropanenitrile?
3-(2-methylphenyl)-3-oxopropanenitrile has a molecular weight of 159.19 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 2064033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).