2-methyl-3a,7a-dihydro-1,3-benzoxazole

C8H9NO — CID 20613405

IUPAC2-methyl-3a,7a-dihydro-1,3-benzoxazole
SMILESCC1=NC2C=CC=CC2O1
InChIInChI=1S/C8H9NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5,7-8H,1H3
InChIKeySSSVQQSYXZSKLE-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.30
Rot. Bonds

About 2-methyl-3a,7a-dihydro-1,3-benzoxazole

2-methyl-3a,7a-dihydro-1,3-benzoxazole (PubChem CID 20613405) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-methyl-3a,7a-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-3a,7a-dihydro-1,3-benzoxazole
PubChem CID20613405
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-methyl-3a,7a-dihydro-1,3-benzoxazole
SMILESCC1=NC2C=CC=CC2O1
InChIInChI=1S/C8H9NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5,7-8H,1H3
InChIKeySSSVQQSYXZSKLE-UHFFFAOYSA-N
XLogP1.30
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3a,7a-dihydro-1,3-benzoxazole?
The IUPAC name of 2-methyl-3a,7a-dihydro-1,3-benzoxazole (CID 20613405) is 2-methyl-3a,7a-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-3a,7a-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-methyl-3a,7a-dihydro-1,3-benzoxazole is CC1=NC2C=CC=CC2O1.
What is the InChIKey of 2-methyl-3a,7a-dihydro-1,3-benzoxazole?
The InChIKey is SSSVQQSYXZSKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5,7-8H,1H3.
What are the key properties of 2-methyl-3a,7a-dihydro-1,3-benzoxazole?
2-methyl-3a,7a-dihydro-1,3-benzoxazole has a molecular weight of 135.17 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3a,7a-dihydro-1,3-benzoxazole is sourced from PubChem (CID 20613405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).