4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one

C9H7N3O4 — CID 90721926

IUPAC4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one
SMILESO=c1[nH]cc(O)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O4/c13-8-5-10-9(14)11(8)6-2-1-3-7(4-6)12(15)16/h1-5,13H,(H,10,14)
InChIKeyQPVIYJPLUGGJMZ-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.78
Rot. Bonds2

About 4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one

4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one (PubChem CID 90721926) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one
PubChem CID90721926
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one
SMILESO=c1[nH]cc(O)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O4/c13-8-5-10-9(14)11(8)6-2-1-3-7(4-6)12(15)16/h1-5,13H,(H,10,14)
InChIKeyQPVIYJPLUGGJMZ-UHFFFAOYSA-N
XLogP0.78
TPSA101.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid
CID 28690488
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CID 635208
6-hydroxy-5-methyl-1-(3-nitrophenyl)pyrimidine-2,4-dione
CID 112599075
4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione
CID 57100803
3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 81488448
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
1-(3-nitrophenyl)piperazine
CID 2760216
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
4-(3-nitrophenyl)thiomorpholine-3,5-dione
CID 3501787
(3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
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2-(3-nitrophenyl)-1,3-dihydroisoindole
CID 698272

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one?
The IUPAC name of 4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one (CID 90721926) is 4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one.
What is the SMILES notation for 4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one?
The canonical SMILES for 4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one is O=c1[nH]cc(O)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one?
The InChIKey is QPVIYJPLUGGJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c13-8-5-10-9(14)11(8)6-2-1-3-7(4-6)12(15)16/h1-5,13H,(H,10,14).
What are the key properties of 4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one?
4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one has a molecular weight of 221.17 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one is sourced from PubChem (CID 90721926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).