6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole

C17H14N6O4 — CID 3096126

IUPAC6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(CCCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIInChI=1S/C17H14N6O4/c24-22(25)10-4-6-12-14(8-10)20-16(18-12)2-1-3-17-19-13-7-5-11(23(26)27)9-15(13)21-17/h4-9H,1-3H2,(H,18,20)(H,19,21)
InChIKeyHIJXFOFEBGDCDQ-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.43
Rot. Bonds6

About 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole

6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole (PubChem CID 3096126) has the molecular formula C17H14N6O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole
PubChem CID3096126
Molecular FormulaC17H14N6O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Name6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(CCCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIInChI=1S/C17H14N6O4/c24-22(25)10-4-6-12-14(8-10)20-16(18-12)2-1-3-17-19-13-7-5-11(23(26)27)9-15(13)21-17/h4-9H,1-3H2,(H,18,20)(H,19,21)
InChIKeyHIJXFOFEBGDCDQ-UHFFFAOYSA-N
XLogP3.43
TPSA143.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.43
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 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole?
The IUPAC name of 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole (CID 3096126) is 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(CCCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1.
What is the InChIKey of 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole?
The InChIKey is HIJXFOFEBGDCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O4/c24-22(25)10-4-6-12-14(8-10)20-16(18-12)2-1-3-17-19-13-7-5-11(23(26)27)9-15(13)21-17/h4-9H,1-3H2,(H,18,20)(H,19,21).
What are the key properties of 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole?
6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole has a molecular weight of 366.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole is sourced from PubChem (CID 3096126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).