3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide

C16H9BrClN3O3 — CID 3134595

IUPAC3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H9BrClN3O3/c17-12-3-1-10(2-4-12)7-11(9-19)16(22)20-14-6-5-13(18)8-15(14)21(23)24/h1-8H,(H,20,22)
InChIKeySQQJAHUMHQBYCT-UHFFFAOYSA-N
MW406.62 g/mol
LogP4.56
Rot. Bonds4

About 3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide

3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 3134595) has the molecular formula C16H9BrClN3O3 and a molecular weight of 406.62 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID3134595
Molecular FormulaC16H9BrClN3O3
Molecular Weight406.62 g/mol
Exact Mass404.95
IUPAC Name3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H9BrClN3O3/c17-12-3-1-10(2-4-12)7-11(9-19)16(22)20-14-6-5-13(18)8-15(14)21(23)24/h1-8H,(H,20,22)
InChIKeySQQJAHUMHQBYCT-UHFFFAOYSA-N
XLogP4.56
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 3134597
[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
CID 3134652
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 20834811
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide
CID 4517295
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134653
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 75409174
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
[2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 3909741
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 20834810
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3134605
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134612

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide (CID 3134595) is 3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide is N#CC(=Cc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is SQQJAHUMHQBYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClN3O3/c17-12-3-1-10(2-4-12)7-11(9-19)16(22)20-14-6-5-13(18)8-15(14)21(23)24/h1-8H,(H,20,22).
What are the key properties of 3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide?
3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 406.62 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 3134595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).