1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one

C8H9NO2 — CID 69444426

IUPAC1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one
SMILESO=C1OCNC2C=CC=CC12
InChIInChI=1S/C8H9NO2/c10-8-6-3-1-2-4-7(6)9-5-11-8/h1-4,6-7,9H,5H2
InChIKeyZFMXTPPEZHQQDG-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.20
Rot. Bonds

About 1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one

1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one (PubChem CID 69444426) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one
PubChem CID69444426
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one
SMILESO=C1OCNC2C=CC=CC12
InChIInChI=1S/C8H9NO2/c10-8-6-3-1-2-4-7(6)9-5-11-8/h1-4,6-7,9H,5H2
InChIKeyZFMXTPPEZHQQDG-UHFFFAOYSA-N
XLogP0.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one?
The IUPAC name of 1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one (CID 69444426) is 1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one.
What is the SMILES notation for 1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one?
The canonical SMILES for 1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one is O=C1OCNC2C=CC=CC12.
What is the InChIKey of 1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one?
The InChIKey is ZFMXTPPEZHQQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c10-8-6-3-1-2-4-7(6)9-5-11-8/h1-4,6-7,9H,5H2.
What are the key properties of 1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one?
1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one has a molecular weight of 151.16 g/mol, XLogP of 0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4a,8a-tetrahydro-3,1-benzoxazin-4-one is sourced from PubChem (CID 69444426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).