(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

C17H12BrN3O4 — CID 124658495

IUPAC(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN3O4/c1-25-16-5-3-2-4-14(16)20-17(22)12(10-19)8-11-6-7-13(18)15(9-11)21(23)24/h2-9H,1H3,(H,20,22)/b12-8-
InChIKeyJXTRISAQJWGHNP-WQLSENKSSA-N
MW402.20 g/mol
LogP3.91
Rot. Bonds5

About (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 124658495) has the molecular formula C17H12BrN3O4 and a molecular weight of 402.20 g/mol. Its IUPAC name is (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID124658495
Molecular FormulaC17H12BrN3O4
Molecular Weight402.20 g/mol
Exact Mass401.00
IUPAC Name(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN3O4/c1-25-16-5-3-2-4-14(16)20-17(22)12(10-19)8-11-6-7-13(18)15(9-11)21(23)24/h2-9H,1H3,(H,20,22)/b12-8-
InChIKeyJXTRISAQJWGHNP-WQLSENKSSA-N
XLogP3.91
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
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

3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 39378630
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 124656897
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 1266232
4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 7948360
3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3254379
N-(2-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 3361468
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 3407196
methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2713812
4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7333267
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 7967357

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (CID 124658495) is (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)/C(C#N)=C\c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is JXTRISAQJWGHNP-WQLSENKSSA-N. The full InChI is InChI=1S/C17H12BrN3O4/c1-25-16-5-3-2-4-14(16)20-17(22)12(10-19)8-11-6-7-13(18)15(9-11)21(23)24/h2-9H,1H3,(H,20,22)/b12-8-.
What are the key properties of (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 402.20 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 124658495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).