1-[5-(2-nitrophenyl)furan-2-yl]ethanone

C12H9NO4 — CID 2755858

IUPAC1-[5-(2-nitrophenyl)furan-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H9NO4/c1-8(14)11-6-7-12(17-11)9-4-2-3-5-10(9)13(15)16/h2-7H,1H3
InChIKeyROHQIQHHCVCZKW-UHFFFAOYSA-N
MW231.21 g/mol
LogP3.06
Rot. Bonds3

About 1-[5-(2-nitrophenyl)furan-2-yl]ethanone

1-[5-(2-nitrophenyl)furan-2-yl]ethanone (PubChem CID 2755858) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 1-[5-(2-nitrophenyl)furan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-nitrophenyl)furan-2-yl]ethanone
PubChem CID2755858
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name1-[5-(2-nitrophenyl)furan-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H9NO4/c1-8(14)11-6-7-12(17-11)9-4-2-3-5-10(9)13(15)16/h2-7H,1H3
InChIKeyROHQIQHHCVCZKW-UHFFFAOYSA-N
XLogP3.06
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
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-[5-(2-nitrophenyl)furan-2-yl]ethanone 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

N-(4-acetamidophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 17426635
5-(2-nitrophenyl)-N-(4-propan-2-ylphenyl)furan-2-carboxamide
CID 23877668
1-[5-(2-propan-2-ylphenyl)furan-2-yl]ethanone
CID 62500184
N-(4-butan-2-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 23880882
N-(2,4-difluorophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 801149
ethyl 4-[[5-(2-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 1347194
N-(4-chloro-2,5-dimethoxyphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 1315583
N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22778434
N-(5-iodo-2-pyridinyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 2979366
N-(4,5-dihydro-1,3-thiazol-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 924587
5-(2-nitrophenyl)-N-(2-thiophen-2-ylethyl)furan-2-carboxamide
CID 43840734
methyl 2-(5-acetylfuran-2-yl)benzoate
CID 16649203

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-nitrophenyl)furan-2-yl]ethanone?
The IUPAC name of 1-[5-(2-nitrophenyl)furan-2-yl]ethanone (CID 2755858) is 1-[5-(2-nitrophenyl)furan-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-nitrophenyl)furan-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-nitrophenyl)furan-2-yl]ethanone is CC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 1-[5-(2-nitrophenyl)furan-2-yl]ethanone?
The InChIKey is ROHQIQHHCVCZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-8(14)11-6-7-12(17-11)9-4-2-3-5-10(9)13(15)16/h2-7H,1H3.
What are the key properties of 1-[5-(2-nitrophenyl)furan-2-yl]ethanone?
1-[5-(2-nitrophenyl)furan-2-yl]ethanone has a molecular weight of 231.21 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-nitrophenyl)furan-2-yl]ethanone is sourced from PubChem (CID 2755858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).