1-(3-hydroxy-2-nitrophenyl)ethanone

C8H7NO4 — CID 11636928

IUPAC1-(3-hydroxy-2-nitrophenyl)ethanone
SMILESCC(=O)c1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(11)8(6)9(12)13/h2-4,11H,1H3
InChIKeyBZNKOXMJWOAKKK-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.50
Rot. Bonds2

About 1-(3-hydroxy-2-nitrophenyl)ethanone

1-(3-hydroxy-2-nitrophenyl)ethanone (PubChem CID 11636928) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 1-(3-hydroxy-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-2-nitrophenyl)ethanone
PubChem CID11636928
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name1-(3-hydroxy-2-nitrophenyl)ethanone
SMILESCC(=O)c1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(11)8(6)9(12)13/h2-4,11H,1H3
InChIKeyBZNKOXMJWOAKKK-UHFFFAOYSA-N
XLogP1.50
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.50
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 1-(3-hydroxy-2-nitrophenyl)ethanone 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 1-(3-hydroxy-2-nitrophenyl)ethanone?
The IUPAC name of 1-(3-hydroxy-2-nitrophenyl)ethanone (CID 11636928) is 1-(3-hydroxy-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-hydroxy-2-nitrophenyl)ethanone is CC(=O)c1cccc(O)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-hydroxy-2-nitrophenyl)ethanone?
The InChIKey is BZNKOXMJWOAKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(11)8(6)9(12)13/h2-4,11H,1H3.
What are the key properties of 1-(3-hydroxy-2-nitrophenyl)ethanone?
1-(3-hydroxy-2-nitrophenyl)ethanone has a molecular weight of 181.15 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-nitrophenyl)ethanone is sourced from PubChem (CID 11636928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).