(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide

C16H11BrN2O — CID 27114866

IUPAC(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C16H11BrN2O/c17-14-6-4-5-12(10-14)9-13(11-18)16(20)19-15-7-2-1-3-8-15/h1-10H,(H,19,20)/b13-9+
InChIKeyCDQSKHMWESSQOB-UKTHLTGXSA-N
MW327.18 g/mol
LogP3.99
Rot. Bonds3

About (E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide

(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide (PubChem CID 27114866) has the molecular formula C16H11BrN2O and a molecular weight of 327.18 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
PubChem CID27114866
Molecular FormulaC16H11BrN2O
Molecular Weight327.18 g/mol
Exact Mass326.01
IUPAC Name(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C16H11BrN2O/c17-14-6-4-5-12(10-14)9-13(11-18)16(20)19-15-7-2-1-3-8-15/h1-10H,(H,19,20)/b13-9+
InChIKeyCDQSKHMWESSQOB-UKTHLTGXSA-N
XLogP3.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.99
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

(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide
CID 4136731
3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 3362257
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
(Z)-3-(3-bromophenyl)-2-cyano-N-(2-phenoxyphenyl)prop-2-enamide
CID 2477044
(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 40600136
N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 5244228
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2790438
(E)-3-(3-bromophenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 6087648

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide (CID 27114866) is (E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide is N#C/C(=C\c1cccc(Br)c1)C(=O)Nc1ccccc1.
What is the InChIKey of (E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide?
The InChIKey is CDQSKHMWESSQOB-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H11BrN2O/c17-14-6-4-5-12(10-14)9-13(11-18)16(20)19-15-7-2-1-3-8-15/h1-10H,(H,19,20)/b13-9+.
What are the key properties of (E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide?
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide has a molecular weight of 327.18 g/mol, XLogP of 3.99, 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)-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 27114866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).