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

C16H10BrClN2O — CID 27129765

IUPAC(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H10BrClN2O/c17-13-4-1-3-11(8-13)7-12(10-19)16(21)20-15-6-2-5-14(18)9-15/h1-9H,(H,20,21)/b12-7+
InChIKeyBKYKHYNPHYIHKA-KPKJPENVSA-N
MW361.63 g/mol
LogP4.65
Rot. Bonds3

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

(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 27129765) has the molecular formula C16H10BrClN2O and a molecular weight of 361.63 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID27129765
Molecular FormulaC16H10BrClN2O
Molecular Weight361.63 g/mol
Exact Mass359.97
IUPAC Name(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H10BrClN2O/c17-13-4-1-3-11(8-13)7-12(10-19)16(21)20-15-6-2-5-14(18)9-15/h1-9H,(H,20,21)/b12-7+
InChIKeyBKYKHYNPHYIHKA-KPKJPENVSA-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-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
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
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 3362257
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2790438
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
(Z)-3-(2-bromoanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920712
N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 5244228

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 27129765) is (E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1cccc(Br)c1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is BKYKHYNPHYIHKA-KPKJPENVSA-N. The full InChI is InChI=1S/C16H10BrClN2O/c17-13-4-1-3-11(8-13)7-12(10-19)16(21)20-15-6-2-5-14(18)9-15/h1-9H,(H,20,21)/b12-7+.
What are the key properties of (E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-3-(3-bromophenyl)-N-(3-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)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 27129765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).