(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide

C16H11BrN4O3 — CID 108815790

IUPAC(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H11BrN4O3/c17-12-4-6-13(7-5-12)20-16(22)11(9-18)10-19-14-2-1-3-15(8-14)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-
InChIKeyAVMAZXISNJLJDS-KHPPLWFESA-N
MW387.19 g/mol
LogP3.82
Rot. Bonds5

About (Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide

(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide (PubChem CID 108815790) has the molecular formula C16H11BrN4O3 and a molecular weight of 387.19 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
PubChem CID108815790
Molecular FormulaC16H11BrN4O3
Molecular Weight387.19 g/mol
Exact Mass386.00
IUPAC Name(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H11BrN4O3/c17-12-4-6-13(7-5-12)20-16(22)11(9-18)10-19-14-2-1-3-15(8-14)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-
InChIKeyAVMAZXISNJLJDS-KHPPLWFESA-N
XLogP3.82
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355
3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108852863
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108815952
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108853248
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853197
(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853250
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108859405
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
(Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 99902230
(Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108834391

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide (CID 108815790) is (Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide is N#C/C(=C/Nc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide?
The InChIKey is AVMAZXISNJLJDS-KHPPLWFESA-N. The full InChI is InChI=1S/C16H11BrN4O3/c17-12-4-6-13(7-5-12)20-16(22)11(9-18)10-19-14-2-1-3-15(8-14)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-.
What are the key properties of (Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide?
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide has a molecular weight of 387.19 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide is sourced from PubChem (CID 108815790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).