(E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one

C12H9N3O4 — CID 18782955

IUPAC(E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ncc[nH]1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C12H9N3O4/c16-10-2-1-8(15(18)19)7-9(10)11(17)3-4-12-13-5-6-14-12/h1-7,16H,(H,13,14)/b4-3+
InChIKeySNDDHTYURJTDJU-ONEGZZNKSA-N
MW259.22 g/mol
LogP1.92
Rot. Bonds4

About (E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one

(E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one (PubChem CID 18782955) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is (E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one
PubChem CID18782955
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name(E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ncc[nH]1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C12H9N3O4/c16-10-2-1-8(15(18)19)7-9(10)11(17)3-4-12-13-5-6-14-12/h1-7,16H,(H,13,14)/b4-3+
InChIKeySNDDHTYURJTDJU-ONEGZZNKSA-N
XLogP1.92
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one 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)-1-(2-hydroxy-5-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 92965064
(E)-1-(2-hydroxy-5-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 6305667
(E)-3-(4-chlorophenyl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 6081182
2-[2-(4-nitrophenyl)ethenyl]-1H-imidazole
CID 175851441
1-(2-hydroxy-5-nitrophenyl)-3-naphthalen-2-ylprop-2-en-1-one
CID 71325793
3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 57177678
[3-(2-hydroxy-5-nitrobenzoyl)-5-nitrophenyl]-(2-hydroxy-5-nitrophenyl)methanone
CID 166446115
oxobismuthanyl 2-hydroxy-5-nitrobenzoate
CID 16688295
2-(2-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 151467946
1-(2-hydroxy-5-nitrophenyl)-2-methylpropan-1-one
CID 13157008
4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid
CID 154757882
1-(2-hydroxy-5-nitrophenyl)ethanethione
CID 136728864

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one (CID 18782955) is (E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one is O=C(/C=C/c1ncc[nH]1)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one?
The InChIKey is SNDDHTYURJTDJU-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H9N3O4/c16-10-2-1-8(15(18)19)7-9(10)11(17)3-4-12-13-5-6-14-12/h1-7,16H,(H,13,14)/b4-3+.
What are the key properties of (E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one?
(E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one has a molecular weight of 259.22 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-hydroxy-5-nitrophenyl)-3-(1H-imidazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 18782955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).