3-(4-nitroimidazol-1-yl)butan-2-one

C7H9N3O3 — CID 62023344

IUPAC3-(4-nitroimidazol-1-yl)butan-2-one
SMILESCC(=O)C(C)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C7H9N3O3/c1-5(6(2)11)9-3-7(8-4-9)10(12)13/h3-5H,1-2H3
InChIKeyHCXKCPDLNOEJTG-UHFFFAOYSA-N
MW183.17 g/mol
LogP0.94
Rot. Bonds3

About 3-(4-nitroimidazol-1-yl)butan-2-one

3-(4-nitroimidazol-1-yl)butan-2-one (PubChem CID 62023344) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 3-(4-nitroimidazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-nitroimidazol-1-yl)butan-2-one
PubChem CID62023344
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name3-(4-nitroimidazol-1-yl)butan-2-one
SMILESCC(=O)C(C)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C7H9N3O3/c1-5(6(2)11)9-3-7(8-4-9)10(12)13/h3-5H,1-2H3
InChIKeyHCXKCPDLNOEJTG-UHFFFAOYSA-N
XLogP0.94
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.94
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-(4-nitroimidazol-1-yl)butan-2-one?
The IUPAC name of 3-(4-nitroimidazol-1-yl)butan-2-one (CID 62023344) is 3-(4-nitroimidazol-1-yl)butan-2-one.
What is the SMILES notation for 3-(4-nitroimidazol-1-yl)butan-2-one?
The canonical SMILES for 3-(4-nitroimidazol-1-yl)butan-2-one is CC(=O)C(C)n1cnc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-nitroimidazol-1-yl)butan-2-one?
The InChIKey is HCXKCPDLNOEJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-5(6(2)11)9-3-7(8-4-9)10(12)13/h3-5H,1-2H3.
What are the key properties of 3-(4-nitroimidazol-1-yl)butan-2-one?
3-(4-nitroimidazol-1-yl)butan-2-one has a molecular weight of 183.17 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitroimidazol-1-yl)butan-2-one is sourced from PubChem (CID 62023344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).