5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole

C13H7Cl2N3O2 — CID 15541800

IUPAC5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C13H7Cl2N3O2/c14-9-5-11-12(6-10(9)15)17-13(16-11)7-1-3-8(4-2-7)18(19)20/h1-6H,(H,16,17)
InChIKeySAIKSEKQKPKCOU-UHFFFAOYSA-N
MW308.12 g/mol
LogP4.44
Rot. Bonds2

About 5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole

5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole (PubChem CID 15541800) has the molecular formula C13H7Cl2N3O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole
PubChem CID15541800
Molecular FormulaC13H7Cl2N3O2
Molecular Weight308.12 g/mol
Exact Mass306.99
IUPAC Name5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C13H7Cl2N3O2/c14-9-5-11-12(6-10(9)15)17-13(16-11)7-1-3-8(4-2-7)18(19)20/h1-6H,(H,16,17)
InChIKeySAIKSEKQKPKCOU-UHFFFAOYSA-N
XLogP4.44
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 54.44
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 5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole (CID 15541800) is 5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole is O=[N+]([O-])c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1.
What is the InChIKey of 5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole?
The InChIKey is SAIKSEKQKPKCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N3O2/c14-9-5-11-12(6-10(9)15)17-13(16-11)7-1-3-8(4-2-7)18(19)20/h1-6H,(H,16,17).
What are the key properties of 5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole?
5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole has a molecular weight of 308.12 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(4-nitrophenyl)-1H-benzimidazole is sourced from PubChem (CID 15541800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).