3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide

C17H13BrN2O — CID 175320056

IUPAC3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide
SMILESN#CC(C(N)=O)=C(Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O/c18-14-8-6-13(7-9-14)15(16(11-19)17(20)21)10-12-4-2-1-3-5-12/h1-9H,10H2,(H2,20,21)
InChIKeyBZOSIOXKAWSAAS-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.45
Rot. Bonds4

About 3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide

3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide (PubChem CID 175320056) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide
PubChem CID175320056
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide
SMILESN#CC(C(N)=O)=C(Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O/c18-14-8-6-13(7-9-14)15(16(11-19)17(20)21)10-12-4-2-1-3-5-12/h1-9H,10H2,(H2,20,21)
InChIKeyBZOSIOXKAWSAAS-UHFFFAOYSA-N
XLogP3.45
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.45
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

2-cyano-3-methyl-4-phenylbut-2-enamide
CID 68906819
4-bromo-N'-(2-phenylacetyl)benzohydrazide
CID 2304118
(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927
benzyl 4-bromobenzoate
CID 603177
(Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide
CID 102051968
(2R)-2-benzyl-5-(4-bromophenyl)-4-oxopentanamide
CID 147604512
(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide
CID 2839349
(2-benzylphenyl)-(4-bromophenyl)methanone
CID 141365768
[2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride
CID 136559418
N-[1-(4-bromophenyl)ethylideneamino]-2-phenylacetamide
CID 780756
aniline;4-benzylbenzoic acid;4-bromobenzoic acid
CID 159252430
4-bromo-N-phenylmethoxybenzamide
CID 41450559

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide (CID 175320056) is 3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide is N#CC(C(N)=O)=C(Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide?
The InChIKey is BZOSIOXKAWSAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O/c18-14-8-6-13(7-9-14)15(16(11-19)17(20)21)10-12-4-2-1-3-5-12/h1-9H,10H2,(H2,20,21).
What are the key properties of 3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide?
3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide has a molecular weight of 341.21 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide is sourced from PubChem (CID 175320056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).