(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide

C16H10BrClN2O — CID 1366410

IUPAC(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H10BrClN2O/c17-13-2-1-3-15(9-13)20-16(21)12(10-19)8-11-4-6-14(18)7-5-11/h1-9H,(H,20,21)/b12-8+
InChIKeyAGYKQAFZUSCHEB-XYOKQWHBSA-N
MW361.63 g/mol
LogP4.65
Rot. Bonds3

About (E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide

(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 1366410) has the molecular formula C16H10BrClN2O and a molecular weight of 361.63 g/mol. Its IUPAC name is (E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID1366410
Molecular FormulaC16H10BrClN2O
Molecular Weight361.63 g/mol
Exact Mass359.97
IUPAC Name(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H10BrClN2O/c17-13-2-1-3-15(9-13)20-16(21)12(10-19)8-11-4-6-14(18)7-5-11/h1-9H,(H,20,21)/b12-8+
InChIKeyAGYKQAFZUSCHEB-XYOKQWHBSA-N
XLogP4.65
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2790438
(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 124551858
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
(E)-N-(3-chlorophenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 21206054
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4147668
N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 5244228
(Z)-N-(3-bromophenyl)-2-cyano-3-(2-fluorophenyl)prop-2-enamide
CID 878957
(Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide
CID 126109410

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 1366410) is (E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of (E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is AGYKQAFZUSCHEB-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H10BrClN2O/c17-13-2-1-3-15(9-13)20-16(21)12(10-19)8-11-4-6-14(18)7-5-11/h1-9H,(H,20,21)/b12-8+.
What are the key properties of (E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 361.63 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 1366410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).