1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one

C7H12N2O — CID 67562066

IUPAC1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one
SMILESO=C1CCCC2NCNC12
InChIInChI=1S/C7H12N2O/c10-6-3-1-2-5-7(6)9-4-8-5/h5,7-9H,1-4H2
InChIKeyFEIGYDJLLVGTJS-UHFFFAOYSA-N
MW140.19 g/mol
LogP-0.37
Rot. Bonds

About 1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one

1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one (PubChem CID 67562066) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one.

Molecular Properties

Compound Name1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one
PubChem CID67562066
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one
SMILESO=C1CCCC2NCNC12
InChIInChI=1S/C7H12N2O/c10-6-3-1-2-5-7(6)9-4-8-5/h5,7-9H,1-4H2
InChIKeyFEIGYDJLLVGTJS-UHFFFAOYSA-N
XLogP-0.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one?
The IUPAC name of 1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one (CID 67562066) is 1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one.
What is the SMILES notation for 1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one?
The canonical SMILES for 1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one is O=C1CCCC2NCNC12.
What is the InChIKey of 1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one?
The InChIKey is FEIGYDJLLVGTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c10-6-3-1-2-5-7(6)9-4-8-5/h5,7-9H,1-4H2.
What are the key properties of 1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one?
1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one has a molecular weight of 140.19 g/mol, XLogP of -0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one is sourced from PubChem (CID 67562066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).