2-(4-formyl-3-methylanilino)acetonitrile

C10H10N2O — CID 154005092

IUPAC2-(4-formyl-3-methylanilino)acetonitrile
SMILESCc1cc(NCC#N)ccc1C=O
InChIInChI=1S/C10H10N2O/c1-8-6-10(12-5-4-11)3-2-9(8)7-13/h2-3,6-7,12H,5H2,1H3
InChIKeyMONZTAVSXCPQGZ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.74
Rot. Bonds3

About 2-(4-formyl-3-methylanilino)acetonitrile

2-(4-formyl-3-methylanilino)acetonitrile (PubChem CID 154005092) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-(4-formyl-3-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-formyl-3-methylanilino)acetonitrile
PubChem CID154005092
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name2-(4-formyl-3-methylanilino)acetonitrile
SMILESCc1cc(NCC#N)ccc1C=O
InChIInChI=1S/C10H10N2O/c1-8-6-10(12-5-4-11)3-2-9(8)7-13/h2-3,6-7,12H,5H2,1H3
InChIKeyMONZTAVSXCPQGZ-UHFFFAOYSA-N
XLogP1.74
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-(4-formyl-3-methylanilino)acetonitrile 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 2-(4-formyl-3-methylanilino)acetonitrile?
The IUPAC name of 2-(4-formyl-3-methylanilino)acetonitrile (CID 154005092) is 2-(4-formyl-3-methylanilino)acetonitrile.
What is the SMILES notation for 2-(4-formyl-3-methylanilino)acetonitrile?
The canonical SMILES for 2-(4-formyl-3-methylanilino)acetonitrile is Cc1cc(NCC#N)ccc1C=O.
What is the InChIKey of 2-(4-formyl-3-methylanilino)acetonitrile?
The InChIKey is MONZTAVSXCPQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-8-6-10(12-5-4-11)3-2-9(8)7-13/h2-3,6-7,12H,5H2,1H3.
What are the key properties of 2-(4-formyl-3-methylanilino)acetonitrile?
2-(4-formyl-3-methylanilino)acetonitrile has a molecular weight of 174.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-3-methylanilino)acetonitrile is sourced from PubChem (CID 154005092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).