2,3,3a,4,7,7a-hexahydro-1H-benzimidazole

C7H12N2 — CID 18940968

IUPAC2,3,3a,4,7,7a-hexahydro-1H-benzimidazole
SMILESC1=CCC2NCNC2C1
InChIInChI=1S/C7H12N2/c1-2-4-7-6(3-1)8-5-9-7/h1-2,6-9H,3-5H2
InChIKeyHBVJEDQHDMAZDT-UHFFFAOYSA-N
MW124.19 g/mol
LogP0.22
Rot. Bonds

About 2,3,3a,4,7,7a-hexahydro-1H-benzimidazole

2,3,3a,4,7,7a-hexahydro-1H-benzimidazole (PubChem CID 18940968) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 2,3,3a,4,7,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name2,3,3a,4,7,7a-hexahydro-1H-benzimidazole
PubChem CID18940968
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name2,3,3a,4,7,7a-hexahydro-1H-benzimidazole
SMILESC1=CCC2NCNC2C1
InChIInChI=1S/C7H12N2/c1-2-4-7-6(3-1)8-5-9-7/h1-2,6-9H,3-5H2
InChIKeyHBVJEDQHDMAZDT-UHFFFAOYSA-N
XLogP0.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,7,7a-hexahydro-1H-benzimidazole?
The IUPAC name of 2,3,3a,4,7,7a-hexahydro-1H-benzimidazole (CID 18940968) is 2,3,3a,4,7,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for 2,3,3a,4,7,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for 2,3,3a,4,7,7a-hexahydro-1H-benzimidazole is C1=CCC2NCNC2C1.
What is the InChIKey of 2,3,3a,4,7,7a-hexahydro-1H-benzimidazole?
The InChIKey is HBVJEDQHDMAZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-2-4-7-6(3-1)8-5-9-7/h1-2,6-9H,3-5H2.
What are the key properties of 2,3,3a,4,7,7a-hexahydro-1H-benzimidazole?
2,3,3a,4,7,7a-hexahydro-1H-benzimidazole has a molecular weight of 124.19 g/mol, XLogP of 0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,7,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 18940968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).