1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one

C15H13N3O6 — CID 134984805

IUPAC1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one
SMILESCC(=O)n1c(C[N+](=O)[O-])c(C(=O)c2ccccc2)n(C(C)=O)c1=O
InChIInChI=1S/C15H13N3O6/c1-9(19)17-12(8-16(23)24)13(18(10(2)20)15(17)22)14(21)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyNVGLXORGYCWXGL-UHFFFAOYSA-N
MW331.28 g/mol
LogP0.98
Rot. Bonds4

About 1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one

1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one (PubChem CID 134984805) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is 1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one.

Molecular Properties

Compound Name1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one
PubChem CID134984805
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one
SMILESCC(=O)n1c(C[N+](=O)[O-])c(C(=O)c2ccccc2)n(C(C)=O)c1=O
InChIInChI=1S/C15H13N3O6/c1-9(19)17-12(8-16(23)24)13(18(10(2)20)15(17)22)14(21)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyNVGLXORGYCWXGL-UHFFFAOYSA-N
XLogP0.98
TPSA121.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one?
The IUPAC name of 1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one (CID 134984805) is 1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one.
What is the SMILES notation for 1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one?
The canonical SMILES for 1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one is CC(=O)n1c(C[N+](=O)[O-])c(C(=O)c2ccccc2)n(C(C)=O)c1=O.
What is the InChIKey of 1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one?
The InChIKey is NVGLXORGYCWXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-9(19)17-12(8-16(23)24)13(18(10(2)20)15(17)22)14(21)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of 1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one?
1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one has a molecular weight of 331.28 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one is sourced from PubChem (CID 134984805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).