6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole

C9H16N2O — CID 167207332

IUPAC6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole
SMILESCC1(C)CCC2N=NOC2CC1
InChIInChI=1S/C9H16N2O/c1-9(2)5-3-7-8(4-6-9)12-11-10-7/h7-8H,3-6H2,1-2H3
InChIKeyLTLCVINTHOVQKM-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.72
Rot. Bonds

About 6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole

6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole (PubChem CID 167207332) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole.

Molecular Properties

Compound Name6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole
PubChem CID167207332
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole
SMILESCC1(C)CCC2N=NOC2CC1
InChIInChI=1S/C9H16N2O/c1-9(2)5-3-7-8(4-6-9)12-11-10-7/h7-8H,3-6H2,1-2H3
InChIKeyLTLCVINTHOVQKM-UHFFFAOYSA-N
XLogP2.72
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole?
The IUPAC name of 6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole (CID 167207332) is 6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole.
What is the SMILES notation for 6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole?
The canonical SMILES for 6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole is CC1(C)CCC2N=NOC2CC1.
What is the InChIKey of 6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole?
The InChIKey is LTLCVINTHOVQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(2)5-3-7-8(4-6-9)12-11-10-7/h7-8H,3-6H2,1-2H3.
What are the key properties of 6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole?
6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole has a molecular weight of 168.24 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole is sourced from PubChem (CID 167207332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).