2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole

C10H13NO — CID 90084916

IUPAC2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole
SMILESCC1=CC2N=C(C)OC2C=C1C
InChIInChI=1S/C10H13NO/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5,9-10H,1-3H3
InChIKeyBCNPIZOBTUFUFB-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.08
Rot. Bonds

About 2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole

2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole (PubChem CID 90084916) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole
PubChem CID90084916
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole
SMILESCC1=CC2N=C(C)OC2C=C1C
InChIInChI=1S/C10H13NO/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5,9-10H,1-3H3
InChIKeyBCNPIZOBTUFUFB-UHFFFAOYSA-N
XLogP2.08
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole?
The IUPAC name of 2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole (CID 90084916) is 2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole?
The canonical SMILES for 2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole is CC1=CC2N=C(C)OC2C=C1C.
What is the InChIKey of 2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole?
The InChIKey is BCNPIZOBTUFUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5,9-10H,1-3H3.
What are the key properties of 2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole?
2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole has a molecular weight of 163.22 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-3a,7a-dihydro-1,3-benzoxazole is sourced from PubChem (CID 90084916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).