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

C15H12ClN5O2 — CID 158918255

IUPAC2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane
SMILESC.O=[N+]([O-])c1c(Cl)ccc2[nH]c(-c3nc4ccccc4[nH]3)nc12
InChIInChI=1S/C14H8ClN5O2.CH4/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);1H4
InChIKeyJHMSUTDFYAVSHE-UHFFFAOYSA-N
MW329.75 g/mol
LogP4.30
Rot. Bonds2

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

2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane (PubChem CID 158918255) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane
PubChem CID158918255
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane
SMILESC.O=[N+]([O-])c1c(Cl)ccc2[nH]c(-c3nc4ccccc4[nH]3)nc12
InChIInChI=1S/C14H8ClN5O2.CH4/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);1H4
InChIKeyJHMSUTDFYAVSHE-UHFFFAOYSA-N
XLogP4.30
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 54.30
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-(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
1H-Benzimidazol-5-amine, 4,6-dinitro-2-methyl-N-phenyl-
CID 4214625
Benzimidazole, 6-chloro-4-nitro-2-(trifluoromethyl)-
CID 19341

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane (CID 158918255) is 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane is C.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;methane?
The InChIKey is JHMSUTDFYAVSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN5O2.CH4/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);1H4.
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane?
2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane has a molecular weight of 329.75 g/mol, XLogP of 4.30, 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;methane is sourced from PubChem (CID 158918255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).