5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine

C21H14Cl3N9O6 — CID 157413396

IUPAC5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine
SMILESNc1ccc(Cl)c([N+](=O)[O-])c1N.O=[N+]([O-])c1c(Cl)ccc2[nH]c(Cc3nc4c([N+](=O)[O-])c(Cl)ccc4[nH]3)nc12
InChIInChI=1S/C15H8Cl2N6O4.C6H6ClN3O2/c16-6-1-3-8-12(14(6)22(24)25)20-10(18-8)5-11-19-9-4-2-7(17)15(23(26)27)13(9)21-11;7-3-1-2-4(8)5(9)6(3)10(11)12/h1-4H,5H2,(H,18,20)(H,19,21);1-2H,8-9H2
InChIKeyBOOAZWIDPAHRBP-UHFFFAOYSA-N
MW594.76 g/mol
LogP5.57
Rot. Bonds5

About 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine

5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine (PubChem CID 157413396) has the molecular formula C21H14Cl3N9O6 and a molecular weight of 594.76 g/mol. Its IUPAC name is 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine
PubChem CID157413396
Molecular FormulaC21H14Cl3N9O6
Molecular Weight594.76 g/mol
Exact Mass593.01
IUPAC Name5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine
SMILESNc1ccc(Cl)c([N+](=O)[O-])c1N.O=[N+]([O-])c1c(Cl)ccc2[nH]c(Cc3nc4c([N+](=O)[O-])c(Cl)ccc4[nH]3)nc12
InChIInChI=1S/C15H8Cl2N6O4.C6H6ClN3O2/c16-6-1-3-8-12(14(6)22(24)25)20-10(18-8)5-11-19-9-4-2-7(17)15(23(26)27)13(9)21-11;7-3-1-2-4(8)5(9)6(3)10(11)12/h1-4H,5H2,(H,18,20)(H,19,21);1-2H,8-9H2
InChIKeyBOOAZWIDPAHRBP-UHFFFAOYSA-N
XLogP5.57
TPSA238.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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
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
Benzimidazole, 6-chloro-4-nitro-2-(trifluoromethyl)-
CID 19341
Benzimidazole, 5,6-dichloro-4-nitro-2-(trifluoromethyl)-
CID 23094
Benzimidazole, 4,6-dichloro-5-nitro-2-(trifluoromethyl)-
CID 23096
Benzimidazole, 5-chloro-4-nitro-2-(trifluoromethyl)-
CID 40921
Benzimidazole, 4-chloro-7-nitro-2-(trifluoromethyl)-
CID 135481888
Benzimidazole, 5-chloro-6-nitro-2-(trifluoromethyl)-
CID 135526805
4-(6-chloro-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine
CID 136197921
1H-Benzimidazole, 2,2'-(1,2-ethanediyl)bis[5-nitro-
CID 3096135

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine?
The IUPAC name of 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) is 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine.
What is the SMILES notation for 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine?
The canonical SMILES for 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine is Nc1ccc(Cl)c([N+](=O)[O-])c1N.O=[N+]([O-])c1c(Cl)ccc2[nH]c(Cc3nc4c([N+](=O)[O-])c(Cl)ccc4[nH]3)nc12.
What is the InChIKey of 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine?
The InChIKey is BOOAZWIDPAHRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N6O4.C6H6ClN3O2/c16-6-1-3-8-12(14(6)22(24)25)20-10(18-8)5-11-19-9-4-2-7(17)15(23(26)27)13(9)21-11;7-3-1-2-4(8)5(9)6(3)10(11)12/h1-4H,5H2,(H,18,20)(H,19,21);1-2H,8-9H2.
What are the key properties of 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine?
5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine has a molecular weight of 594.76 g/mol, XLogP of 5.57, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole;4-chloro-3-nitrobenzene-1,2-diamine is sourced from PubChem (CID 157413396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).