2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide

C12H12N6 — CID 10466809

IUPAC2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3ncc[nH]3)[nH]c2c1
InChIInChI=1S/C12H12N6/c13-12(14)7-1-2-8-9(5-7)18-11(17-8)6-10-15-3-4-16-10/h1-5H,6H2,(H3,13,14)(H,15,16)(H,17,18)
InChIKeyFXRJBDKVWJJJSK-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.16
Rot. Bonds3

About 2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide

2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide (PubChem CID 10466809) has the molecular formula C12H12N6 and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide
PubChem CID10466809
Molecular FormulaC12H12N6
Molecular Weight240.27 g/mol
Exact Mass240.11
IUPAC Name2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3ncc[nH]3)[nH]c2c1
InChIInChI=1S/C12H12N6/c13-12(14)7-1-2-8-9(5-7)18-11(17-8)6-10-15-3-4-16-10/h1-5H,6H2,(H3,13,14)(H,15,16)(H,17,18)
InChIKeyFXRJBDKVWJJJSK-UHFFFAOYSA-N
XLogP1.16
TPSA107.23 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide (CID 10466809) is 2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3ncc[nH]3)[nH]c2c1.
What is the InChIKey of 2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide?
The InChIKey is FXRJBDKVWJJJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6/c13-12(14)7-1-2-8-9(5-7)18-11(17-8)6-10-15-3-4-16-10/h1-5H,6H2,(H3,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide?
2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide has a molecular weight of 240.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 10466809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).