3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide

C16H10BrClN2O2 — CID 15181250

IUPAC3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
SMILESN#CC(C(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H10BrClN2O2/c17-11-3-1-10(2-4-11)15(21)14(9-19)16(22)20-13-7-5-12(18)6-8-13/h1-8,14H,(H,20,22)
InChIKeyKROACLKKWPCAQS-UHFFFAOYSA-N
MW377.63 g/mol
LogP4.06
Rot. Bonds4

About 3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide

3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide (PubChem CID 15181250) has the molecular formula C16H10BrClN2O2 and a molecular weight of 377.63 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
PubChem CID15181250
Molecular FormulaC16H10BrClN2O2
Molecular Weight377.63 g/mol
Exact Mass375.96
IUPAC Name3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
SMILESN#CC(C(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H10BrClN2O2/c17-11-3-1-10(2-4-11)15(21)14(9-19)16(22)20-13-7-5-12(18)6-8-13/h1-8,14H,(H,20,22)
InChIKeyKROACLKKWPCAQS-UHFFFAOYSA-N
XLogP4.06
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
CID 167830808
(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide
CID 6929529
N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide
CID 54399848
N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide
CID 54133519
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152
(2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide
CID 97104438
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 15181235
3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide
CID 51086465
2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile
CID 91500631

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide?
The IUPAC name of 3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide (CID 15181250) is 3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide is N#CC(C(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide?
The InChIKey is KROACLKKWPCAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClN2O2/c17-11-3-1-10(2-4-11)15(21)14(9-19)16(22)20-13-7-5-12(18)6-8-13/h1-8,14H,(H,20,22).
What are the key properties of 3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide?
3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide has a molecular weight of 377.63 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide is sourced from PubChem (CID 15181250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).