2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole

C14H8ClN5O2 — CID 18616867

IUPAC2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1c(Cl)ccc2[nH]c(-c3nc4ccccc4[nH]3)nc12
InChIInChI=1S/C14H8ClN5O2/c15-7-5-6-10-11(12(7)20(21)22)19-14(18-10)13-16-8-3-1-2-4-9(8)17-13/h1-6H,(H,16,17)(H,18,19)
InChIKeyBHEXJMTUENMJPM-UHFFFAOYSA-N
MW313.70 g/mol
LogP3.67
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole

2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole (PubChem CID 18616867) has the molecular formula C14H8ClN5O2 and a molecular weight of 313.70 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole
PubChem CID18616867
Molecular FormulaC14H8ClN5O2
Molecular Weight313.70 g/mol
Exact Mass313.04
IUPAC Name2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1c(Cl)ccc2[nH]c(-c3nc4ccccc4[nH]3)nc12
InChIInChI=1S/C14H8ClN5O2/c15-7-5-6-10-11(12(7)20(21)22)19-14(18-10)13-16-8-3-1-2-4-9(8)17-13/h1-6H,(H,16,17)(H,18,19)
InChIKeyBHEXJMTUENMJPM-UHFFFAOYSA-N
XLogP3.67
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.70
LogP ≤ 53.67
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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Related Compounds

2-(4-Chlorophenyl)-5-nitrobenzimidazole
CID 376353
N-[4-(6-chloro-5-nitro-1H-benzimidazol-2-yl)phenyl]acetamide
CID 135416829
6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole
CID 3096126
6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole
CID 4829324
5,6-Dichloro-2-methyl-4-nitro-1-phenylbenzimidazole
CID 121270037
1-(4-Chlorophenyl)-3-(5-nitro-1h-benzo[d]imidazol-2-yl) urea
CID 44531358
4-(4-chloro-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine
CID 136197917
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1H-benzimidazole
CID 6160456
6-nitro-N-phenyl-1H-benzimidazol-2-amine
CID 12853467
2-(3-chlorophenyl)-6-nitro-1H-benzimidazole
CID 68602100
5-Chloro-2-(4-nitrophenyl)-1H-benzo[d]imidazole
CID 376352
6-Chloro-4-nitro-1H-benzo[d]imidazole
CID 44382180

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole (CID 18616867) is 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole is O=[N+]([O-])c1c(Cl)ccc2[nH]c(-c3nc4ccccc4[nH]3)nc12.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole?
The InChIKey is BHEXJMTUENMJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN5O2/c15-7-5-6-10-11(12(7)20(21)22)19-14(18-10)13-16-8-3-1-2-4-9(8)17-13/h1-6H,(H,16,17)(H,18,19).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole?
2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole has a molecular weight of 313.70 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole is sourced from PubChem (CID 18616867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).