(Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide

C17H12BrN3O4 — CID 94843173

IUPAC(Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2cc(Br)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H12BrN3O4/c1-10-2-4-13(5-3-10)20-17(23)12(9-19)6-11-7-14(18)16(22)15(8-11)21(24)25/h2-8,22H,1H3,(H,20,23)/b12-6-
InChIKeyBYBFPBPIMVGSEN-SDQBBNPISA-N
MW402.20 g/mol
LogP3.92
Rot. Bonds4

About (Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide

(Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 94843173) has the molecular formula C17H12BrN3O4 and a molecular weight of 402.20 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
PubChem CID94843173
Molecular FormulaC17H12BrN3O4
Molecular Weight402.20 g/mol
Exact Mass401.00
IUPAC Name(Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2cc(Br)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H12BrN3O4/c1-10-2-4-13(5-3-10)20-17(23)12(9-19)6-11-7-14(18)16(22)15(8-11)21(24)25/h2-8,22H,1H3,(H,20,23)/b12-6-
InChIKeyBYBFPBPIMVGSEN-SDQBBNPISA-N
XLogP3.92
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 53.92
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

(E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 6278764
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3545065
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 3525537
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 20834842
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 124656897
N-(4-chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 2865625
(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 6032535
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134715
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
[2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126082203
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 94843173) is (Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\c2cc(Br)c(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is BYBFPBPIMVGSEN-SDQBBNPISA-N. The full InChI is InChI=1S/C17H12BrN3O4/c1-10-2-4-13(5-3-10)20-17(23)12(9-19)6-11-7-14(18)16(22)15(8-11)21(24)25/h2-8,22H,1H3,(H,20,23)/b12-6-.
What are the key properties of (Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
(Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 402.20 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 94843173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).