2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one

C12H11NO4 — CID 5247182

IUPAC2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one
SMILESO=C1CCC=C1C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11NO4/c14-11-3-1-2-10(11)12(15)8-4-6-9(7-5-8)13(16)17/h2,4-7,12,15H,1,3H2
InChIKeyLQLZQMAPCAUIHT-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.92
Rot. Bonds3

About 2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one

2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one (PubChem CID 5247182) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one
PubChem CID5247182
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one
SMILESO=C1CCC=C1C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11NO4/c14-11-3-1-2-10(11)12(15)8-4-6-9(7-5-8)13(16)17/h2,4-7,12,15H,1,3H2
InChIKeyLQLZQMAPCAUIHT-UHFFFAOYSA-N
XLogP1.92
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-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

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one?
The IUPAC name of 2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one (CID 5247182) is 2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one?
The canonical SMILES for 2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one is O=C1CCC=C1C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one?
The InChIKey is LQLZQMAPCAUIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11-3-1-2-10(11)12(15)8-4-6-9(7-5-8)13(16)17/h2,4-7,12,15H,1,3H2.
What are the key properties of 2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one?
2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one has a molecular weight of 233.22 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-nitrophenyl)methyl]cyclopent-2-en-1-one is sourced from PubChem (CID 5247182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).