3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

C8H13NO — CID 13140193

IUPAC3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCC1=NOC2CCCCC12
InChIInChI=1S/C8H13NO/c1-6-7-4-2-3-5-8(7)10-9-6/h7-8H,2-5H2,1H3
InChIKeyQQSZULBSORVMHK-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.95
Rot. Bonds

About 3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (PubChem CID 13140193) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
PubChem CID13140193
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCC1=NOC2CCCCC12
InChIInChI=1S/C8H13NO/c1-6-7-4-2-3-5-8(7)10-9-6/h7-8H,2-5H2,1H3
InChIKeyQQSZULBSORVMHK-UHFFFAOYSA-N
XLogP1.95
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole with MolForge

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

Launch Full Analysis

Related Compounds

(3aR,7aR)-4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole
CID 90022047
4,4-difluoro-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazole
CID 90022048
3-Methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 11205892
3-Butyl-5-(2-methylpropyl)-4,5-dihydro-1,2-oxazole
CID 135039737
(1S,4aS,7aS)-1,4-dimethyl-3-oxido-1,4a,5,6,7,7a-hexahydrocyclopenta[d]oxazin-3-ium
CID 21730236
3-Tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 13301165
3,3a,4,5,6,7-Hexahydro-2,1-benzisoxazole
CID 13523875
6-(Methoxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 20632733
3-Ethyl-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole
CID 57590427
5-Methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole
CID 57827254
4,5-Dimethyl-3-propyl-4,5-dihydro-1,2-oxazole
CID 89205043
3,4-Dimethyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 89589409

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The IUPAC name of 3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (CID 13140193) is 3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.
What is the SMILES notation for 3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The canonical SMILES for 3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is CC1=NOC2CCCCC12.
What is the InChIKey of 3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The InChIKey is QQSZULBSORVMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-6-7-4-2-3-5-8(7)10-9-6/h7-8H,2-5H2,1H3.
What are the key properties of 3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole has a molecular weight of 139.20 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is sourced from PubChem (CID 13140193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).