3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one

C8H11NO2 — CID 67285960

IUPAC3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one
SMILESCC12CCCCC1=NOC2=O
InChIInChI=1S/C8H11NO2/c1-8-5-3-2-4-6(8)9-11-7(8)10/h2-5H2,1H3
InChIKeyRJKJJWZQVFBEGY-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.48
Rot. Bonds

About 3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one

3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one (PubChem CID 67285960) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one.

Molecular Properties

Compound Name3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one
PubChem CID67285960
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one
SMILESCC12CCCCC1=NOC2=O
InChIInChI=1S/C8H11NO2/c1-8-5-3-2-4-6(8)9-11-7(8)10/h2-5H2,1H3
InChIKeyRJKJJWZQVFBEGY-UHFFFAOYSA-N
XLogP1.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one?
The IUPAC name of 3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one (CID 67285960) is 3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one.
What is the SMILES notation for 3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one?
The canonical SMILES for 3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one is CC12CCCCC1=NOC2=O.
What is the InChIKey of 3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one?
The InChIKey is RJKJJWZQVFBEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-8-5-3-2-4-6(8)9-11-7(8)10/h2-5H2,1H3.
What are the key properties of 3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one?
3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one has a molecular weight of 153.18 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-one is sourced from PubChem (CID 67285960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).