3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one

C11H11NO4S — CID 79625627

IUPAC3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H11NO4S/c13-9-3-1-2-7(4-9)11(14)8-5-10(12(15)16)17-6-8/h5-7H,1-4H2
InChIKeyAEOSDYMOEZWWSR-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.60
Rot. Bonds3

About 3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one

3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one (PubChem CID 79625627) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one
PubChem CID79625627
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H11NO4S/c13-9-3-1-2-7(4-9)11(14)8-5-10(12(15)16)17-6-8/h5-7H,1-4H2
InChIKeyAEOSDYMOEZWWSR-UHFFFAOYSA-N
XLogP2.60
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one?
The IUPAC name of 3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one (CID 79625627) is 3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one.
What is the SMILES notation for 3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one?
The canonical SMILES for 3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one is O=C1CCCC(C(=O)c2csc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one?
The InChIKey is AEOSDYMOEZWWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c13-9-3-1-2-7(4-9)11(14)8-5-10(12(15)16)17-6-8/h5-7H,1-4H2.
What are the key properties of 3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one?
3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one has a molecular weight of 253.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one is sourced from PubChem (CID 79625627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).