4-(5-nitroimidazol-1-yl)butan-2-one

C7H9N3O3 — CID 163575690

IUPAC4-(5-nitroimidazol-1-yl)butan-2-one
SMILESCC(=O)CCn1cncc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O3/c1-6(11)2-3-9-5-8-4-7(9)10(12)13/h4-5H,2-3H2,1H3
InChIKeyGDGNUJMEAHSQEU-UHFFFAOYSA-N
MW183.17 g/mol
LogP0.77
Rot. Bonds4

About 4-(5-nitroimidazol-1-yl)butan-2-one

4-(5-nitroimidazol-1-yl)butan-2-one (PubChem CID 163575690) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 4-(5-nitroimidazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-nitroimidazol-1-yl)butan-2-one
PubChem CID163575690
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name4-(5-nitroimidazol-1-yl)butan-2-one
SMILESCC(=O)CCn1cncc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O3/c1-6(11)2-3-9-5-8-4-7(9)10(12)13/h4-5H,2-3H2,1H3
InChIKeyGDGNUJMEAHSQEU-UHFFFAOYSA-N
XLogP0.77
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.77
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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Related Compounds

2-(5-nitroimidazol-1-yl)ethyl pentanoate
CID 154144049
but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine
CID 67451086
5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one
CID 159535891
2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate
CID 25032783
ethane;1-methyl-5-nitroimidazole
CID 91075194
4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid
CID 67450147
2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate
CID 58607854
1-(2-ethylsulfinylpropyl)-5-nitroimidazole
CID 154146671
5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid
CID 21439323
6-nitro-3-(3-oxobutyl)quinazolin-4-one
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1-(1-methyl-5-nitropyrazol-3-yl)ethanone
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5-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole
CID 10466355

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitroimidazol-1-yl)butan-2-one?
The IUPAC name of 4-(5-nitroimidazol-1-yl)butan-2-one (CID 163575690) is 4-(5-nitroimidazol-1-yl)butan-2-one.
What is the SMILES notation for 4-(5-nitroimidazol-1-yl)butan-2-one?
The canonical SMILES for 4-(5-nitroimidazol-1-yl)butan-2-one is CC(=O)CCn1cncc1[N+](=O)[O-].
What is the InChIKey of 4-(5-nitroimidazol-1-yl)butan-2-one?
The InChIKey is GDGNUJMEAHSQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-6(11)2-3-9-5-8-4-7(9)10(12)13/h4-5H,2-3H2,1H3.
What are the key properties of 4-(5-nitroimidazol-1-yl)butan-2-one?
4-(5-nitroimidazol-1-yl)butan-2-one has a molecular weight of 183.17 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitroimidazol-1-yl)butan-2-one is sourced from PubChem (CID 163575690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).