(E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile

C12H10Cl2N2O — CID 19991824

IUPAC(E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O/c1-16(2)7-8(6-15)12(17)10-4-3-9(13)5-11(10)14/h3-5,7H,1-2H3/b8-7+
InChIKeyYZCIMQOXZWNHSQ-BQYQJAHWSA-N
MW269.13 g/mol
LogP3.15
Rot. Bonds3

About (E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile

(E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile (PubChem CID 19991824) has the molecular formula C12H10Cl2N2O and a molecular weight of 269.13 g/mol. Its IUPAC name is (E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
PubChem CID19991824
Molecular FormulaC12H10Cl2N2O
Molecular Weight269.13 g/mol
Exact Mass268.02
IUPAC Name(E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O/c1-16(2)7-8(6-15)12(17)10-4-3-9(13)5-11(10)14/h3-5,7H,1-2H3/b8-7+
InChIKeyYZCIMQOXZWNHSQ-BQYQJAHWSA-N
XLogP3.15
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile 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 (E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile (CID 19991824) is (E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile is CN(C)/C=C(\C#N)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is YZCIMQOXZWNHSQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H10Cl2N2O/c1-16(2)7-8(6-15)12(17)10-4-3-9(13)5-11(10)14/h3-5,7H,1-2H3/b8-7+.
What are the key properties of (E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile?
(E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 269.13 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 19991824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).