4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one

C8H11NO2 — CID 69178328

IUPAC4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one
SMILESO=C1COC2=CCCCC2N1
InChIInChI=1S/C8H11NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h4,6H,1-3,5H2,(H,9,10)
InChIKeyWVUAGJIKMVMEPC-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.57
Rot. Bonds

About 4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one

4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one (PubChem CID 69178328) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one
PubChem CID69178328
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one
SMILESO=C1COC2=CCCCC2N1
InChIInChI=1S/C8H11NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h4,6H,1-3,5H2,(H,9,10)
InChIKeyWVUAGJIKMVMEPC-UHFFFAOYSA-N
XLogP0.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one (CID 69178328) is 4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one is O=C1COC2=CCCCC2N1.
What is the InChIKey of 4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one?
The InChIKey is WVUAGJIKMVMEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h4,6H,1-3,5H2,(H,9,10).
What are the key properties of 4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one?
4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one has a molecular weight of 153.18 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 69178328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).