3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole

C9H15NO — CID 146290021

IUPAC3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole
SMILESCC1=NOC2(C)CCCCC12
InChIInChI=1S/C9H15NO/c1-7-8-5-3-4-6-9(8,2)11-10-7/h8H,3-6H2,1-2H3
InChIKeyUGAUYIWNGBBTDO-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.34
Rot. Bonds

About 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole

3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole (PubChem CID 146290021) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole.

Molecular Properties

Compound Name3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole
PubChem CID146290021
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole
SMILESCC1=NOC2(C)CCCCC12
InChIInChI=1S/C9H15NO/c1-7-8-5-3-4-6-9(8,2)11-10-7/h8H,3-6H2,1-2H3
InChIKeyUGAUYIWNGBBTDO-UHFFFAOYSA-N
XLogP2.34
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole?
The IUPAC name of 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole (CID 146290021) is 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole.
What is the SMILES notation for 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole?
The canonical SMILES for 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole is CC1=NOC2(C)CCCCC12.
What is the InChIKey of 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole?
The InChIKey is UGAUYIWNGBBTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7-8-5-3-4-6-9(8,2)11-10-7/h8H,3-6H2,1-2H3.
What are the key properties of 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole?
3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole has a molecular weight of 153.22 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole is sourced from PubChem (CID 146290021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).