2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine

C42H37Cl3N15O4+ — CID 157478829

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine
SMILESNc1ccc([ClH+])cc1N.Nc1cccc([N+](=O)[O-])c1N.Nc1cccc2[nH]c(Cc3nc4ccc(Cl)cc4[nH]3)nc12.O=[N+]([O-])c1cccc2[nH]c(Cc3nc4ccc(Cl)cc4[nH]3)nc12
InChIInChI=1S/C15H10ClN5O2.C15H12ClN5.C6H8ClN2.C6H7N3O2/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;16-8-4-5-10-12(6-8)20-13(18-10)7-14-19-11-3-1-2-9(17)15(11)21-14;7-4-1-2-5(8)6(9)3-4;7-4-2-1-3-5(6(4)8)9(10)11/h1-6H,7H2,(H,17,19)(H,18,20);1-6H,7,17H2,(H,18,20)(H,19,21);1-3,7H,8-9H2;1-3H,7-8H2/q;;+1;
InChIKeyBVXNVPFTFXVZAE-UHFFFAOYSA-N
MW922.22 g/mol
LogP8.16
Rot. Bonds6

About 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine

2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine (PubChem CID 157478829) has the molecular formula C42H37Cl3N15O4+ and a molecular weight of 922.22 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine
PubChem CID157478829
Molecular FormulaC42H37Cl3N15O4+
Molecular Weight922.22 g/mol
Exact Mass920.22
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine
SMILESNc1ccc([ClH+])cc1N.Nc1cccc([N+](=O)[O-])c1N.Nc1cccc2[nH]c(Cc3nc4ccc(Cl)cc4[nH]3)nc12.O=[N+]([O-])c1cccc2[nH]c(Cc3nc4ccc(Cl)cc4[nH]3)nc12
InChIInChI=1S/C15H10ClN5O2.C15H12ClN5.C6H8ClN2.C6H7N3O2/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;16-8-4-5-10-12(6-8)20-13(18-10)7-14-19-11-3-1-2-9(17)15(11)21-14;7-4-1-2-5(8)6(9)3-4;7-4-2-1-3-5(6(4)8)9(10)11/h1-6H,7H2,(H,17,19)(H,18,20);1-6H,7,17H2,(H,18,20)(H,19,21);1-3,7H,8-9H2;1-3H,7-8H2/q;;+1;
InChIKeyBVXNVPFTFXVZAE-UHFFFAOYSA-N
XLogP8.16
TPSA331.10 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500922.22
LogP ≤ 58.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole;7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
CID 158425603
6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-nitro-1H-benzimidazole;4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole;5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
CID 158671735
2-[(5-chloro-1H-benzimidazol-2-yl)methyl]4-nitro-1H-benzimidazole
CID 12051281
5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
CID 12051282
2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole
CID 18616867
5-chloro-2-(5-chloro-4-nitro-1H-benzimidazol-2-yl)-2-methyl-4-nitrobenzimidazole
CID 53835989
2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane;dihydrochloride
CID 69954928
5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine
CID 157413396
3-fluorobenzene-1,2-diamine;2-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;3-nitrobenzene-1,2-diamine
CID 157727043
2-(2-chlorophenyl)-1H-benzimidazole;6-chloro-2-phenyl-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);2-(2-nitrophenyl)-1H-benzimidazole;2-phenyl-1H-benzimidazole
CID 158876693
2-(1H-benzimidazol-2-yl)-5-chloro-4-nitro-1H-benzimidazole;methane
CID 158918255
3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine)
CID 159031459

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine (CID 157478829) is 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine is Nc1ccc([ClH+])cc1N.Nc1cccc([N+](=O)[O-])c1N.Nc1cccc2[nH]c(Cc3nc4ccc(Cl)cc4[nH]3)nc12.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]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine?
The InChIKey is BVXNVPFTFXVZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O2.C15H12ClN5.C6H8ClN2.C6H7N3O2/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;16-8-4-5-10-12(6-8)20-13(18-10)7-14-19-11-3-1-2-9(17)15(11)21-14;7-4-1-2-5(8)6(9)3-4;7-4-2-1-3-5(6(4)8)9(10)11/h1-6H,7H2,(H,17,19)(H,18,20);1-6H,7,17H2,(H,18,20)(H,19,21);1-3,7H,8-9H2;1-3H,7-8H2/q;;+1;.
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine?
2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine has a molecular weight of 922.22 g/mol, XLogP of 8.16, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-4-amine;2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;(3,4-diaminophenyl)chloranium;3-nitrobenzene-1,2-diamine is sourced from PubChem (CID 157478829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).