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

C15H8Cl2N6O4 — CID 12051282

IUPAC5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1c(Cl)ccc2[nH]c(Cc3nc4c([N+](=O)[O-])c(Cl)ccc4[nH]3)nc12
InChIInChI=1S/C15H8Cl2N6O4/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/h1-4H,5H2,(H,18,20)(H,19,21)
InChIKeyXOMFYRFQEZRQJY-UHFFFAOYSA-N
MW407.17 g/mol
LogP4.15
Rot. Bonds4

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

5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole (PubChem CID 12051282) has the molecular formula C15H8Cl2N6O4 and a molecular weight of 407.17 g/mol. Its IUPAC name is 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole.

Molecular Properties

Compound Name5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
PubChem CID12051282
Molecular FormulaC15H8Cl2N6O4
Molecular Weight407.17 g/mol
Exact Mass406.00
IUPAC Name5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1c(Cl)ccc2[nH]c(Cc3nc4c([N+](=O)[O-])c(Cl)ccc4[nH]3)nc12
InChIInChI=1S/C15H8Cl2N6O4/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/h1-4H,5H2,(H,18,20)(H,19,21)
InChIKeyXOMFYRFQEZRQJY-UHFFFAOYSA-N
XLogP4.15
TPSA143.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.17
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole?
The IUPAC name of 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole (CID 12051282) is 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole.
What is the SMILES notation for 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole?
The canonical SMILES for 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole is 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?
The InChIKey is XOMFYRFQEZRQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N6O4/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/h1-4H,5H2,(H,18,20)(H,19,21).
What are the key properties of 5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole?
5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole has a molecular weight of 407.17 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 12051282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).