3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one

C8H9NO2 — CID 173056970

IUPAC3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one
SMILESCN1C(=O)OC2=CC=CCC21
InChIInChI=1S/C8H9NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-3,5-6H,4H2,1H3
InChIKeyBVTRRRDZQBGHFN-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.28
Rot. Bonds

About 3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one

3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one (PubChem CID 173056970) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one
PubChem CID173056970
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one
SMILESCN1C(=O)OC2=CC=CCC21
InChIInChI=1S/C8H9NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-3,5-6H,4H2,1H3
InChIKeyBVTRRRDZQBGHFN-UHFFFAOYSA-N
XLogP1.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one (CID 173056970) is 3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one is CN1C(=O)OC2=CC=CCC21.
What is the InChIKey of 3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one?
The InChIKey is BVTRRRDZQBGHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one?
3-methyl-3a,4-dihydro-1,3-benzoxazol-2-one has a molecular weight of 151.16 g/mol, XLogP of 1.28, 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-dihydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 173056970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).