1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine

C7H11N3 — CID 90795506

IUPAC1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine
SMILES[H]/N=C1\C=CC2NCNC2C1
InChIInChI=1S/C7H11N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-2,6-10H,3-4H2/b8-5+
InChIKeyDCDRKAZNEZZPEH-VMPITWQZSA-N
MW137.19 g/mol
LogP-0.15
Rot. Bonds

About 1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine

1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine (PubChem CID 90795506) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is 1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine.

Molecular Properties

Compound Name1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine
PubChem CID90795506
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine
SMILES[H]/N=C1\C=CC2NCNC2C1
InChIInChI=1S/C7H11N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-2,6-10H,3-4H2/b8-5+
InChIKeyDCDRKAZNEZZPEH-VMPITWQZSA-N
XLogP-0.15
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,3a,4,7,7a-hexahydro-1H-benzimidazole
CID 18940968
2,3,3a,4,5,7a-hexahydro-1H-benzimidazole
CID 53852305
3,3a,4,5-tetrahydro-2H-benzimidazol-4-amine
CID 90697220
2,3,4,4a,5,5a,9,9a-octahydro-1H-pyrido[1,2-a]benzimidazol-8-imine
CID 123308206
2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole
CID 142001154

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine?
The IUPAC name of 1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine (CID 90795506) is 1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine.
What is the SMILES notation for 1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine?
The canonical SMILES for 1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine is [H]/N=C1\C=CC2NCNC2C1.
What is the InChIKey of 1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine?
The InChIKey is DCDRKAZNEZZPEH-VMPITWQZSA-N. The full InChI is InChI=1S/C7H11N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-2,6-10H,3-4H2/b8-5+.
What are the key properties of 1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine?
1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine has a molecular weight of 137.19 g/mol, XLogP of -0.15, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,7a-hexahydrobenzimidazol-5-imine is sourced from PubChem (CID 90795506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).