2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide

C16H13N7O2 — CID 54377706

IUPAC2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c([N+](=O)[O-])cccc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H13N7O2/c17-16(18)8-4-5-9-11(6-8)21-13(19-9)7-14-20-10-2-1-3-12(23(24)25)15(10)22-14/h1-6H,7H2,(H3,17,18)(H,19,21)(H,20,22)
InChIKeyUXSPGTGTYWHEBB-UHFFFAOYSA-N
MW335.33 g/mol
LogP2.22
Rot. Bonds4

About 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide

2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 54377706) has the molecular formula C16H13N7O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID54377706
Molecular FormulaC16H13N7O2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c([N+](=O)[O-])cccc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H13N7O2/c17-16(18)8-4-5-9-11(6-8)21-13(19-9)7-14-20-10-2-1-3-12(23(24)25)15(10)22-14/h1-6H,7H2,(H3,17,18)(H,19,21)(H,20,22)
InChIKeyUXSPGTGTYWHEBB-UHFFFAOYSA-N
XLogP2.22
TPSA150.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (CID 54377706) is 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4c([N+](=O)[O-])cccc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is UXSPGTGTYWHEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O2/c17-16(18)8-4-5-9-11(6-8)21-13(19-9)7-14-20-10-2-1-3-12(23(24)25)15(10)22-14/h1-6H,7H2,(H3,17,18)(H,19,21)(H,20,22).
What are the key properties of 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 335.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 54377706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).