2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole

C15H10ClN5O2 — CID 12051281

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc2[nH]c(Cc3nc4ccc(Cl)cc4[nH]3)nc12
InChIInChI=1S/C15H10ClN5O2/c16-8-4-5-9-11(6-8)19-13(17-9)7-14-18-10-2-1-3-12(21(22)23)15(10)20-14/h1-6H,7H2,(H,17,19)(H,18,20)
InChIKeyMLHVVQNTZRVYTK-UHFFFAOYSA-N
MW327.73 g/mol
LogP3.59
Rot. Bonds3

About 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole

2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole (PubChem CID 12051281) has the molecular formula C15H10ClN5O2 and a molecular weight of 327.73 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
PubChem CID12051281
Molecular FormulaC15H10ClN5O2
Molecular Weight327.73 g/mol
Exact Mass327.05
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc2[nH]c(Cc3nc4ccc(Cl)cc4[nH]3)nc12
InChIInChI=1S/C15H10ClN5O2/c16-8-4-5-9-11(6-8)19-13(17-9)7-14-18-10-2-1-3-12(21(22)23)15(10)20-14/h1-6H,7H2,(H,17,19)(H,18,20)
InChIKeyMLHVVQNTZRVYTK-UHFFFAOYSA-N
XLogP3.59
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 53.59
H-Bond Donors ≤ 52
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 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole (CID 12051281) is 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole is O=[N+]([O-])c1cccc2[nH]c(Cc3nc4ccc(Cl)cc4[nH]3)nc12.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole?
The InChIKey is MLHVVQNTZRVYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O2/c16-8-4-5-9-11(6-8)19-13(17-9)7-14-18-10-2-1-3-12(21(22)23)15(10)20-14/h1-6H,7H2,(H,17,19)(H,18,20).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole?
2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole has a molecular weight of 327.73 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole is sourced from PubChem (CID 12051281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).