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

C9H16N2O — CID 15257025

IUPAC1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCN1C(=O)N(C)C2CCCCC21
InChIInChI=1S/C9H16N2O/c1-10-7-5-3-4-6-8(7)11(2)9(10)12/h7-8H,3-6H2,1-2H3
InChIKeyZEKWOCRWCZGATK-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.29
Rot. Bonds

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

1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (PubChem CID 15257025) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
PubChem CID15257025
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCN1C(=O)N(C)C2CCCCC21
InChIInChI=1S/C9H16N2O/c1-10-7-5-3-4-6-8(7)11(2)9(10)12/h7-8H,3-6H2,1-2H3
InChIKeyZEKWOCRWCZGATK-UHFFFAOYSA-N
XLogP1.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (CID 15257025) is 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is CN1C(=O)N(C)C2CCCCC21.
What is the InChIKey of 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The InChIKey is ZEKWOCRWCZGATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-10-7-5-3-4-6-8(7)11(2)9(10)12/h7-8H,3-6H2,1-2H3.
What are the key properties of 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 15257025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).