2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide

C9H12N4 — CID 70226335

IUPAC2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)C1=CCC2N=C(C)NC2=C1
InChIInChI=1S/C9H12N4/c1-5-12-7-3-2-6(9(10)11)4-8(7)13-5/h2,4,7H,3H2,1H3,(H3,10,11)(H,12,13)
InChIKeyPOKDPLQMAYBWNU-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.53
Rot. Bonds1

About 2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide

2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide (PubChem CID 70226335) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide
PubChem CID70226335
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)C1=CCC2N=C(C)NC2=C1
InChIInChI=1S/C9H12N4/c1-5-12-7-3-2-6(9(10)11)4-8(7)13-5/h2,4,7H,3H2,1H3,(H3,10,11)(H,12,13)
InChIKeyPOKDPLQMAYBWNU-UHFFFAOYSA-N
XLogP0.53
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.53
H-Bond Donors ≤ 53
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-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide (CID 70226335) is 2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)C1=CCC2N=C(C)NC2=C1.
What is the InChIKey of 2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide?
The InChIKey is POKDPLQMAYBWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-5-12-7-3-2-6(9(10)11)4-8(7)13-5/h2,4,7H,3H2,1H3,(H3,10,11)(H,12,13).
What are the key properties of 2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide?
2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide has a molecular weight of 176.22 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7,7a-dihydro-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 70226335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).