(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide

C10H7N3O5 — CID 18990391

IUPAC(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C10H7N3O5/c11-4-6(10(12)16)1-5-2-7(13(17)18)9(15)8(14)3-5/h1-3,14-15H,(H2,12,16)/b6-1+
InChIKeyIZXCSWDOAKESAA-LZCJLJQNSA-N
MW249.18 g/mol
LogP0.40
Rot. Bonds3

About (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide

(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide (PubChem CID 18990391) has the molecular formula C10H7N3O5 and a molecular weight of 249.18 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
PubChem CID18990391
Molecular FormulaC10H7N3O5
Molecular Weight249.18 g/mol
Exact Mass249.04
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C10H7N3O5/c11-4-6(10(12)16)1-5-2-7(13(17)18)9(15)8(14)3-5/h1-3,14-15H,(H2,12,16)/b6-1+
InChIKeyIZXCSWDOAKESAA-LZCJLJQNSA-N
XLogP0.40
TPSA150.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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'}

Analyze (E)-2-cyano-3-(3,4-dihydroxy-5-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

2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride
CID 76532835
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 54424215
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile
CID 162168737
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine
CID 25002353
4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenolate;(Z)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;molecular iodine;triiodide
CID 160570672
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile
CID 145215170
(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 92912429
acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide
CID 143608893
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde
CID 143526344
(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid
CID 145215241

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide (CID 18990391) is (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide is N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide?
The InChIKey is IZXCSWDOAKESAA-LZCJLJQNSA-N. The full InChI is InChI=1S/C10H7N3O5/c11-4-6(10(12)16)1-5-2-7(13(17)18)9(15)8(14)3-5/h1-3,14-15H,(H2,12,16)/b6-1+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide?
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide has a molecular weight of 249.18 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 18990391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).