5-nitro-1-(2-phenylethyl)benzimidazole

C15H13N3O2 — CID 1251032

IUPAC5-nitro-1-(2-phenylethyl)benzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)ncn2CCc1ccccc1
InChIInChI=1S/C15H13N3O2/c19-18(20)13-6-7-15-14(10-13)16-11-17(15)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2
InChIKeySTRPGOKXXQCJHS-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.19
Rot. Bonds4

About 5-nitro-1-(2-phenylethyl)benzimidazole

5-nitro-1-(2-phenylethyl)benzimidazole (PubChem CID 1251032) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 5-nitro-1-(2-phenylethyl)benzimidazole.

Molecular Properties

Compound Name5-nitro-1-(2-phenylethyl)benzimidazole
PubChem CID1251032
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name5-nitro-1-(2-phenylethyl)benzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)ncn2CCc1ccccc1
InChIInChI=1S/C15H13N3O2/c19-18(20)13-6-7-15-14(10-13)16-11-17(15)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2
InChIKeySTRPGOKXXQCJHS-UHFFFAOYSA-N
XLogP3.19
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-nitro-1-(2-phenylethyl)benzimidazole?
The IUPAC name of 5-nitro-1-(2-phenylethyl)benzimidazole (CID 1251032) is 5-nitro-1-(2-phenylethyl)benzimidazole.
What is the SMILES notation for 5-nitro-1-(2-phenylethyl)benzimidazole?
The canonical SMILES for 5-nitro-1-(2-phenylethyl)benzimidazole is O=[N+]([O-])c1ccc2c(c1)ncn2CCc1ccccc1.
What is the InChIKey of 5-nitro-1-(2-phenylethyl)benzimidazole?
The InChIKey is STRPGOKXXQCJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c19-18(20)13-6-7-15-14(10-13)16-11-17(15)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2.
What are the key properties of 5-nitro-1-(2-phenylethyl)benzimidazole?
5-nitro-1-(2-phenylethyl)benzimidazole has a molecular weight of 267.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(2-phenylethyl)benzimidazole is sourced from PubChem (CID 1251032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).