(Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide

C12H10BrN3O4 — CID 54716786

IUPAC(Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C(\O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN3O4/c1-15(2)12(18)9(6-14)11(17)8-4-3-7(13)5-10(8)16(19)20/h3-5,17H,1-2H3/b11-9-
InChIKeyOTRPAWBUZQEBOA-LUAWRHEFSA-N
MW340.13 g/mol
LogP2.24
Rot. Bonds3

About (Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide

(Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide (PubChem CID 54716786) has the molecular formula C12H10BrN3O4 and a molecular weight of 340.13 g/mol. Its IUPAC name is (Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide
PubChem CID54716786
Molecular FormulaC12H10BrN3O4
Molecular Weight340.13 g/mol
Exact Mass338.99
IUPAC Name(Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C(\O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN3O4/c1-15(2)12(18)9(6-14)11(17)8-4-3-7(13)5-10(8)16(19)20/h3-5,17H,1-2H3/b11-9-
InChIKeyOTRPAWBUZQEBOA-LUAWRHEFSA-N
XLogP2.24
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-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

(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide
CID 54716787
(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 21286009
2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 67899733
2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile
CID 67899641
2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4,4-difluoro-3-oxopentanenitrile
CID 67899758
(2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 14390615
1-(4-bromo-2-nitrophenyl)ethanimine
CID 90202118
(Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile
CID 21286087
1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64781574
4-bromo-2-nitrobenzoic acid;piperidine
CID 157164606
ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate
CID 169304908
2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid
CID 71120461

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide (CID 54716786) is (Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C(C#N)=C(\O)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide?
The InChIKey is OTRPAWBUZQEBOA-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H10BrN3O4/c1-15(2)12(18)9(6-14)11(17)8-4-3-7(13)5-10(8)16(19)20/h3-5,17H,1-2H3/b11-9-.
What are the key properties of (Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide?
(Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide has a molecular weight of 340.13 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 54716786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).