ethane;4-(4-nitrophenyl)-1H-benzimidazole

C15H15N3O2 — CID 142402011

IUPACethane;4-(4-nitrophenyl)-1H-benzimidazole
SMILESCC.O=[N+]([O-])c1ccc(-c2cccc3[nH]cnc23)cc1
InChIInChI=1S/C13H9N3O2.C2H6/c17-16(18)10-6-4-9(5-7-10)11-2-1-3-12-13(11)15-8-14-12;1-2/h1-8H,(H,14,15);1-2H3
InChIKeyFRJJMFAZJVYCEF-UHFFFAOYSA-N
MW269.30 g/mol
LogP4.16
Rot. Bonds2

About ethane;4-(4-nitrophenyl)-1H-benzimidazole

ethane;4-(4-nitrophenyl)-1H-benzimidazole (PubChem CID 142402011) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethane;4-(4-nitrophenyl)-1H-benzimidazole.

Molecular Properties

Compound Nameethane;4-(4-nitrophenyl)-1H-benzimidazole
PubChem CID142402011
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Nameethane;4-(4-nitrophenyl)-1H-benzimidazole
SMILESCC.O=[N+]([O-])c1ccc(-c2cccc3[nH]cnc23)cc1
InChIInChI=1S/C13H9N3O2.C2H6/c17-16(18)10-6-4-9(5-7-10)11-2-1-3-12-13(11)15-8-14-12;1-2/h1-8H,(H,14,15);1-2H3
InChIKeyFRJJMFAZJVYCEF-UHFFFAOYSA-N
XLogP4.16
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethane;4-(4-nitrophenyl)-1H-benzimidazole?
The IUPAC name of ethane;4-(4-nitrophenyl)-1H-benzimidazole (CID 142402011) is ethane;4-(4-nitrophenyl)-1H-benzimidazole.
What is the SMILES notation for ethane;4-(4-nitrophenyl)-1H-benzimidazole?
The canonical SMILES for ethane;4-(4-nitrophenyl)-1H-benzimidazole is CC.O=[N+]([O-])c1ccc(-c2cccc3[nH]cnc23)cc1.
What is the InChIKey of ethane;4-(4-nitrophenyl)-1H-benzimidazole?
The InChIKey is FRJJMFAZJVYCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2.C2H6/c17-16(18)10-6-4-9(5-7-10)11-2-1-3-12-13(11)15-8-14-12;1-2/h1-8H,(H,14,15);1-2H3.
What are the key properties of ethane;4-(4-nitrophenyl)-1H-benzimidazole?
ethane;4-(4-nitrophenyl)-1H-benzimidazole has a molecular weight of 269.30 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-nitrophenyl)-1H-benzimidazole is sourced from PubChem (CID 142402011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).