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

C17H12BrN3O4 — CID 3525537

IUPAC3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)C(C#N)=Cc1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN3O4/c1-10-4-2-3-5-14(10)20-17(23)12(9-19)6-11-7-13(18)16(22)15(8-11)21(24)25/h2-8,22H,1H3,(H,20,23)
InChIKeyUCGZTLAURHGEGV-UHFFFAOYSA-N
MW402.20 g/mol
LogP3.92
Rot. Bonds4

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

3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide (PubChem CID 3525537) has the molecular formula C17H12BrN3O4 and a molecular weight of 402.20 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
PubChem CID3525537
Molecular FormulaC17H12BrN3O4
Molecular Weight402.20 g/mol
Exact Mass401.00
IUPAC Name3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)C(C#N)=Cc1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN3O4/c1-10-4-2-3-5-14(10)20-17(23)12(9-19)6-11-7-13(18)16(22)15(8-11)21(24)25/h2-8,22H,1H3,(H,20,23)
InChIKeyUCGZTLAURHGEGV-UHFFFAOYSA-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'}

Analyze 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 1266232
(Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94843173
4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7333267
(E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 6278764
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 3407196
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3545065
(E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126095033
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 124658495
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126086052
(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126087190
(Z)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 99910383
(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 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide (CID 3525537) is 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)C(C#N)=Cc1cc(Br)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is UCGZTLAURHGEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O4/c1-10-4-2-3-5-14(10)20-17(23)12(9-19)6-11-7-13(18)16(22)15(8-11)21(24)25/h2-8,22H,1H3,(H,20,23).
What are the key properties of 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-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 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 3525537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).