1-(5-nitrothiophen-2-yl)propan-1-one

C7H7NO3S — CID 12813870

IUPAC1-(5-nitrothiophen-2-yl)propan-1-one
SMILESCCC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C7H7NO3S/c1-2-5(9)6-3-4-7(12-6)8(10)11/h3-4H,2H2,1H3
InChIKeyJXIXBQPMBGBNMM-UHFFFAOYSA-N
MW185.20 g/mol
LogP2.25
Rot. Bonds3

About 1-(5-nitrothiophen-2-yl)propan-1-one

1-(5-nitrothiophen-2-yl)propan-1-one (PubChem CID 12813870) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 1-(5-nitrothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-nitrothiophen-2-yl)propan-1-one
PubChem CID12813870
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name1-(5-nitrothiophen-2-yl)propan-1-one
SMILESCCC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C7H7NO3S/c1-2-5(9)6-3-4-7(12-6)8(10)11/h3-4H,2H2,1H3
InChIKeyJXIXBQPMBGBNMM-UHFFFAOYSA-N
XLogP2.25
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 52.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrothiophen-2-yl)propan-1-one?
The IUPAC name of 1-(5-nitrothiophen-2-yl)propan-1-one (CID 12813870) is 1-(5-nitrothiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-(5-nitrothiophen-2-yl)propan-1-one?
The canonical SMILES for 1-(5-nitrothiophen-2-yl)propan-1-one is CCC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 1-(5-nitrothiophen-2-yl)propan-1-one?
The InChIKey is JXIXBQPMBGBNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-2-5(9)6-3-4-7(12-6)8(10)11/h3-4H,2H2,1H3.
What are the key properties of 1-(5-nitrothiophen-2-yl)propan-1-one?
1-(5-nitrothiophen-2-yl)propan-1-one has a molecular weight of 185.20 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrothiophen-2-yl)propan-1-one is sourced from PubChem (CID 12813870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).