3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one

C7H9NO2 — CID 55286885

IUPAC3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
SMILESO=C1NC2C=CCCC2O1
InChIInChI=1S/C7H9NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1,3,5-6H,2,4H2,(H,8,9)
InChIKeyIICLABZRJZLGBX-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.81
Rot. Bonds

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

3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one (PubChem CID 55286885) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
PubChem CID55286885
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
SMILESO=C1NC2C=CCCC2O1
InChIInChI=1S/C7H9NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1,3,5-6H,2,4H2,(H,8,9)
InChIKeyIICLABZRJZLGBX-UHFFFAOYSA-N
XLogP0.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one (CID 55286885) is 3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one is O=C1NC2C=CCCC2O1.
What is the InChIKey of 3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
The InChIKey is IICLABZRJZLGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1,3,5-6H,2,4H2,(H,8,9).
What are the key properties of 3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one has a molecular weight of 139.15 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 55286885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).