1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole

C16H13N3O2 — CID 54112099

IUPAC1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole
SMILESCC(=Cc1ccc(-n2cnc3ccccc32)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H13N3O2/c1-12(19(20)21)10-13-6-8-14(9-7-13)18-11-17-15-4-2-3-5-16(15)18/h2-11H,1H3
InChIKeyNHVIWOOKOCTPKH-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.66
Rot. Bonds3

About 1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole

1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole (PubChem CID 54112099) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole
PubChem CID54112099
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole
SMILESCC(=Cc1ccc(-n2cnc3ccccc32)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H13N3O2/c1-12(19(20)21)10-13-6-8-14(9-7-13)18-11-17-15-4-2-3-5-16(15)18/h2-11H,1H3
InChIKeyNHVIWOOKOCTPKH-UHFFFAOYSA-N
XLogP3.66
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.66
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 1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole?
The IUPAC name of 1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole (CID 54112099) is 1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole.
What is the SMILES notation for 1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole?
The canonical SMILES for 1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole is CC(=Cc1ccc(-n2cnc3ccccc32)cc1)[N+](=O)[O-].
What is the InChIKey of 1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole?
The InChIKey is NHVIWOOKOCTPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-12(19(20)21)10-13-6-8-14(9-7-13)18-11-17-15-4-2-3-5-16(15)18/h2-11H,1H3.
What are the key properties of 1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole?
1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole has a molecular weight of 279.30 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole is sourced from PubChem (CID 54112099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).