2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile

C17H12Cl2N2O — CID 91500631

IUPAC2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile
SMILESC/N=C(\c1ccc(Cl)cc1)C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N2O/c1-21-16(11-2-6-13(18)7-3-11)15(10-20)17(22)12-4-8-14(19)9-5-12/h2-9,15H,1H3/b21-16+
InChIKeyLEODQRXMRJEHNA-LTGZKZEYSA-N
MW331.20 g/mol
LogP4.43
Rot. Bonds4

About 2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile

2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile (PubChem CID 91500631) has the molecular formula C17H12Cl2N2O and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile
PubChem CID91500631
Molecular FormulaC17H12Cl2N2O
Molecular Weight331.20 g/mol
Exact Mass330.03
IUPAC Name2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile
SMILESC/N=C(\c1ccc(Cl)cc1)C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N2O/c1-21-16(11-2-6-13(18)7-3-11)15(10-20)17(22)12-4-8-14(19)9-5-12/h2-9,15H,1H3/b21-16+
InChIKeyLEODQRXMRJEHNA-LTGZKZEYSA-N
XLogP4.43
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile?
The IUPAC name of 2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile (CID 91500631) is 2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile.
What is the SMILES notation for 2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile?
The canonical SMILES for 2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile is C/N=C(\c1ccc(Cl)cc1)C(C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile?
The InChIKey is LEODQRXMRJEHNA-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O/c1-21-16(11-2-6-13(18)7-3-11)15(10-20)17(22)12-4-8-14(19)9-5-12/h2-9,15H,1H3/b21-16+.
What are the key properties of 2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile?
2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile has a molecular weight of 331.20 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile is sourced from PubChem (CID 91500631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).