1-(4-chlorophenyl)-2-methanimidoylbutan-1-one

C11H12ClNO — CID 134440530

IUPAC1-(4-chlorophenyl)-2-methanimidoylbutan-1-one
SMILES[H]/N=C/C(CC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO/c1-2-8(7-13)11(14)9-3-5-10(12)6-4-9/h3-8,13H,2H2,1H3/b13-7+
InChIKeyQEWJXIFNGSMVMB-NTUHNPAUSA-N
MW209.68 g/mol
LogP3.20
Rot. Bonds4

About 1-(4-chlorophenyl)-2-methanimidoylbutan-1-one

1-(4-chlorophenyl)-2-methanimidoylbutan-1-one (PubChem CID 134440530) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-methanimidoylbutan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-methanimidoylbutan-1-one
PubChem CID134440530
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name1-(4-chlorophenyl)-2-methanimidoylbutan-1-one
SMILES[H]/N=C/C(CC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO/c1-2-8(7-13)11(14)9-3-5-10(12)6-4-9/h3-8,13H,2H2,1H3/b13-7+
InChIKeyQEWJXIFNGSMVMB-NTUHNPAUSA-N
XLogP3.20
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-2-methanimidoylbutan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium
CID 7393173
1-(4-chlorophenyl)-2-nitrobutan-1-one
CID 11601047
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
1-(4-chlorophenyl)-2-(ethylamino)butan-1-one;hydrochloride
CID 169436410
1-(4-chlorophenyl)-2-hydroxypentan-1-one
CID 103453897
2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one
CID 43412517
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-methanimidoylbutan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-methanimidoylbutan-1-one (CID 134440530) is 1-(4-chlorophenyl)-2-methanimidoylbutan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-methanimidoylbutan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-methanimidoylbutan-1-one is [H]/N=C/C(CC)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-methanimidoylbutan-1-one?
The InChIKey is QEWJXIFNGSMVMB-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-2-8(7-13)11(14)9-3-5-10(12)6-4-9/h3-8,13H,2H2,1H3/b13-7+.
What are the key properties of 1-(4-chlorophenyl)-2-methanimidoylbutan-1-one?
1-(4-chlorophenyl)-2-methanimidoylbutan-1-one has a molecular weight of 209.68 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-methanimidoylbutan-1-one is sourced from PubChem (CID 134440530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).