(3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

C9H16N2O — CID 10749633

IUPAC(3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCN1C(=O)N(C)[C@H]2CCCC[C@H]21
InChIInChI=1S/C9H16N2O/c1-10-7-5-3-4-6-8(7)11(2)9(10)12/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyZEKWOCRWCZGATK-OCAPTIKFSA-N
MW168.24 g/mol
LogP1.29
Rot. Bonds

About (3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

(3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (PubChem CID 10749633) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name(3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
PubChem CID10749633
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCN1C(=O)N(C)[C@H]2CCCC[C@H]21
InChIInChI=1S/C9H16N2O/c1-10-7-5-3-4-6-8(7)11(2)9(10)12/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyZEKWOCRWCZGATK-OCAPTIKFSA-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 (3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The IUPAC name of (3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (CID 10749633) is (3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.
What is the SMILES notation for (3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The canonical SMILES for (3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is CN1C(=O)N(C)[C@H]2CCCC[C@H]21.
What is the InChIKey of (3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The InChIKey is ZEKWOCRWCZGATK-OCAPTIKFSA-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/t7-,8+.
What are the key properties of (3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
(3aR,7aS)-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 (3aR,7aS)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 10749633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).