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

C9H16N2O — CID 58952399

IUPAC4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESCC1CCC2NC(=O)NC2C1C
InChIInChI=1S/C9H16N2O/c1-5-3-4-7-8(6(5)2)11-9(12)10-7/h5-8H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyPUVRDXNQVCULEQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.10
Rot. Bonds

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

4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 58952399) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID58952399
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESCC1CCC2NC(=O)NC2C1C
InChIInChI=1S/C9H16N2O/c1-5-3-4-7-8(6(5)2)11-9(12)10-7/h5-8H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyPUVRDXNQVCULEQ-UHFFFAOYSA-N
XLogP1.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 58952399) is 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is CC1CCC2NC(=O)NC2C1C.
What is the InChIKey of 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is PUVRDXNQVCULEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-5-3-4-7-8(6(5)2)11-9(12)10-7/h5-8H,3-4H2,1-2H3,(H2,10,11,12).
What are the key properties of 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 58952399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).