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

C8H11N3O3 — CID 2775078

IUPAC4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one
SMILESCC(=O)CCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C8H11N3O3/c1-6(12)3-4-10-5-8(11(13)14)9-7(10)2/h5H,3-4H2,1-2H3
InChIKeyQVRUZNMMCTUEOM-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.08
Rot. Bonds4

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

4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one (PubChem CID 2775078) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one
PubChem CID2775078
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one
SMILESCC(=O)CCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C8H11N3O3/c1-6(12)3-4-10-5-8(11(13)14)9-7(10)2/h5H,3-4H2,1-2H3
InChIKeyQVRUZNMMCTUEOM-UHFFFAOYSA-N
XLogP1.08
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.08
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 4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one?
The IUPAC name of 4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one (CID 2775078) is 4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one.
What is the SMILES notation for 4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one?
The canonical SMILES for 4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one is CC(=O)CCn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of 4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one?
The InChIKey is QVRUZNMMCTUEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6(12)3-4-10-5-8(11(13)14)9-7(10)2/h5H,3-4H2,1-2H3.
What are the key properties of 4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one?
4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one has a molecular weight of 197.19 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-nitroimidazol-1-yl)butan-2-one is sourced from PubChem (CID 2775078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).