(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide

C12H11N3O4 — CID 54716787

IUPAC(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C(\O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-14(2)12(17)9(7-13)11(16)8-5-3-4-6-10(8)15(18)19/h3-6,16H,1-2H3/b11-9-
InChIKeyDNUZOVQBEHSIBR-LUAWRHEFSA-N
MW261.24 g/mol
LogP1.48
Rot. Bonds3

About (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 54716787) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide
PubChem CID54716787
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C(\O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-14(2)12(17)9(7-13)11(16)8-5-3-4-6-10(8)15(18)19/h3-6,16H,1-2H3/b11-9-
InChIKeyDNUZOVQBEHSIBR-LUAWRHEFSA-N
XLogP1.48
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.48
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)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)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

(Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide
CID 54716786
(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide
CID 54716790
2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 67899733
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
cyano 2-nitrobenzoate
CID 154624336
benzene;2-nitrobenzoic acid
CID 19891435
2-(2-nitrobenzoyl)propanedinitrile
CID 71441241
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 21286009
sodium;hydride;2-nitrobenzoic acid
CID 173210089
N-methoxy-N-methyl-2-nitrobenzamide
CID 4779158

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide (CID 54716787) is (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide is CN(C)C(=O)/C(C#N)=C(\O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is DNUZOVQBEHSIBR-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-14(2)12(17)9(7-13)11(16)8-5-3-4-6-10(8)15(18)19/h3-6,16H,1-2H3/b11-9-.
What are the key properties of (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 261.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 54716787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).