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

C12H9NO3S — CID 2560595

IUPAC1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H9NO3S/c1-8(14)11-6-7-12(17-11)9-4-2-3-5-10(9)13(15)16/h2-7H,1H3
InChIKeyLOTZHTNRBWCOJB-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.53
Rot. Bonds3

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

1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone (PubChem CID 2560595) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone
PubChem CID2560595
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H9NO3S/c1-8(14)11-6-7-12(17-11)9-4-2-3-5-10(9)13(15)16/h2-7H,1H3
InChIKeyLOTZHTNRBWCOJB-UHFFFAOYSA-N
XLogP3.53
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.53
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)thiophen-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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone (CID 2560595) is 1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of 1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone?
The InChIKey is LOTZHTNRBWCOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/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)thiophen-2-yl]ethanone?
1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone has a molecular weight of 247.28 g/mol, XLogP of 3.53, 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)thiophen-2-yl]ethanone is sourced from PubChem (CID 2560595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).