3-decyl-6-nitro-1H-benzimidazol-2-one

C17H25N3O3 — CID 123370275

IUPAC3-decyl-6-nitro-1H-benzimidazol-2-one
SMILESCCCCCCCCCCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H25N3O3/c1-2-3-4-5-6-7-8-9-12-19-16-11-10-14(20(22)23)13-15(16)18-17(19)21/h10-11,13H,2-9,12H2,1H3,(H,18,21)
InChIKeyKQIZRQVHXGPXFF-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.38
Rot. Bonds10

About 3-decyl-6-nitro-1H-benzimidazol-2-one

3-decyl-6-nitro-1H-benzimidazol-2-one (PubChem CID 123370275) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-decyl-6-nitro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-decyl-6-nitro-1H-benzimidazol-2-one
PubChem CID123370275
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name3-decyl-6-nitro-1H-benzimidazol-2-one
SMILESCCCCCCCCCCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H25N3O3/c1-2-3-4-5-6-7-8-9-12-19-16-11-10-14(20(22)23)13-15(16)18-17(19)21/h10-11,13H,2-9,12H2,1H3,(H,18,21)
InChIKeyKQIZRQVHXGPXFF-UHFFFAOYSA-N
XLogP4.38
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-decyl-6-nitro-1H-benzimidazol-2-one?
The IUPAC name of 3-decyl-6-nitro-1H-benzimidazol-2-one (CID 123370275) is 3-decyl-6-nitro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-decyl-6-nitro-1H-benzimidazol-2-one?
The canonical SMILES for 3-decyl-6-nitro-1H-benzimidazol-2-one is CCCCCCCCCCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-decyl-6-nitro-1H-benzimidazol-2-one?
The InChIKey is KQIZRQVHXGPXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-2-3-4-5-6-7-8-9-12-19-16-11-10-14(20(22)23)13-15(16)18-17(19)21/h10-11,13H,2-9,12H2,1H3,(H,18,21).
What are the key properties of 3-decyl-6-nitro-1H-benzimidazol-2-one?
3-decyl-6-nitro-1H-benzimidazol-2-one has a molecular weight of 319.40 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-6-nitro-1H-benzimidazol-2-one is sourced from PubChem (CID 123370275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).