6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one

C8H9NO2 — CID 89199092

IUPAC6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one
SMILESCC1=CC2OC(=O)NC2C=C1
InChIInChI=1S/C8H9NO2/c1-5-2-3-6-7(4-5)11-8(10)9-6/h2-4,6-7H,1H3,(H,9,10)
InChIKeyVPFCTLBNYUDLOP-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.98
Rot. Bonds

About 6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one

6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one (PubChem CID 89199092) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one
PubChem CID89199092
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one
SMILESCC1=CC2OC(=O)NC2C=C1
InChIInChI=1S/C8H9NO2/c1-5-2-3-6-7(4-5)11-8(10)9-6/h2-4,6-7H,1H3,(H,9,10)
InChIKeyVPFCTLBNYUDLOP-UHFFFAOYSA-N
XLogP0.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one (CID 89199092) is 6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one is CC1=CC2OC(=O)NC2C=C1.
What is the InChIKey of 6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one?
The InChIKey is VPFCTLBNYUDLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-5-2-3-6-7(4-5)11-8(10)9-6/h2-4,6-7H,1H3,(H,9,10).
What are the key properties of 6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one?
6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one has a molecular weight of 151.16 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 89199092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).