1,3-diethyl-5-nitrobenzimidazol-2-one

C11H13N3O3 — CID 703851

IUPAC1,3-diethyl-5-nitrobenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H13N3O3/c1-3-12-9-6-5-8(14(16)17)7-10(9)13(4-2)11(12)15/h5-7H,3-4H2,1-2H3
InChIKeyLHKZIUFTPWMHKX-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.75
Rot. Bonds3

About 1,3-diethyl-5-nitrobenzimidazol-2-one

1,3-diethyl-5-nitrobenzimidazol-2-one (PubChem CID 703851) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1,3-diethyl-5-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-nitrobenzimidazol-2-one
PubChem CID703851
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name1,3-diethyl-5-nitrobenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H13N3O3/c1-3-12-9-6-5-8(14(16)17)7-10(9)13(4-2)11(12)15/h5-7H,3-4H2,1-2H3
InChIKeyLHKZIUFTPWMHKX-UHFFFAOYSA-N
XLogP1.75
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.75
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'}

Analyze 1,3-diethyl-5-nitrobenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-nitrobenzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-nitrobenzimidazol-2-one (CID 703851) is 1,3-diethyl-5-nitrobenzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-nitrobenzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-nitrobenzimidazol-2-one is CCn1c(=O)n(CC)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1,3-diethyl-5-nitrobenzimidazol-2-one?
The InChIKey is LHKZIUFTPWMHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-3-12-9-6-5-8(14(16)17)7-10(9)13(4-2)11(12)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 1,3-diethyl-5-nitrobenzimidazol-2-one?
1,3-diethyl-5-nitrobenzimidazol-2-one has a molecular weight of 235.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-nitrobenzimidazol-2-one is sourced from PubChem (CID 703851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).