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

C16H23N3O3 — CID 123538767

IUPAC6-nitro-3-nonyl-1H-benzimidazol-2-one
SMILESCCCCCCCCCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H23N3O3/c1-2-3-4-5-6-7-8-11-18-15-10-9-13(19(21)22)12-14(15)17-16(18)20/h9-10,12H,2-8,11H2,1H3,(H,17,20)
InChIKeyRCDDKQMZAQDYGN-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.99
Rot. Bonds9

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

6-nitro-3-nonyl-1H-benzimidazol-2-one (PubChem CID 123538767) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 6-nitro-3-nonyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-nitro-3-nonyl-1H-benzimidazol-2-one
PubChem CID123538767
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name6-nitro-3-nonyl-1H-benzimidazol-2-one
SMILESCCCCCCCCCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H23N3O3/c1-2-3-4-5-6-7-8-11-18-15-10-9-13(19(21)22)12-14(15)17-16(18)20/h9-10,12H,2-8,11H2,1H3,(H,17,20)
InChIKeyRCDDKQMZAQDYGN-UHFFFAOYSA-N
XLogP3.99
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.99
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 6-nitro-3-nonyl-1H-benzimidazol-2-one?
The IUPAC name of 6-nitro-3-nonyl-1H-benzimidazol-2-one (CID 123538767) is 6-nitro-3-nonyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-nitro-3-nonyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-nitro-3-nonyl-1H-benzimidazol-2-one is CCCCCCCCCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6-nitro-3-nonyl-1H-benzimidazol-2-one?
The InChIKey is RCDDKQMZAQDYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-2-3-4-5-6-7-8-11-18-15-10-9-13(19(21)22)12-14(15)17-16(18)20/h9-10,12H,2-8,11H2,1H3,(H,17,20).
What are the key properties of 6-nitro-3-nonyl-1H-benzimidazol-2-one?
6-nitro-3-nonyl-1H-benzimidazol-2-one has a molecular weight of 305.38 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-nonyl-1H-benzimidazol-2-one is sourced from PubChem (CID 123538767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).