2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one

C11H11NO2 — CID 102027865

IUPAC2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one
SMILESO=C1CCC2OCc3ccccc3N12
InChIInChI=1S/C11H11NO2/c13-10-5-6-11-12(10)9-4-2-1-3-8(9)7-14-11/h1-4,11H,5-7H2
InChIKeyXDWXPEGBQJKDFA-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.67
Rot. Bonds

About 2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one

2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one (PubChem CID 102027865) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one.

Molecular Properties

Compound Name2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one
PubChem CID102027865
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one
SMILESO=C1CCC2OCc3ccccc3N12
InChIInChI=1S/C11H11NO2/c13-10-5-6-11-12(10)9-4-2-1-3-8(9)7-14-11/h1-4,11H,5-7H2
InChIKeyXDWXPEGBQJKDFA-UHFFFAOYSA-N
XLogP1.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one?
The IUPAC name of 2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one (CID 102027865) is 2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one.
What is the SMILES notation for 2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one?
The canonical SMILES for 2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one is O=C1CCC2OCc3ccccc3N12.
What is the InChIKey of 2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one?
The InChIKey is XDWXPEGBQJKDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c13-10-5-6-11-12(10)9-4-2-1-3-8(9)7-14-11/h1-4,11H,5-7H2.
What are the key properties of 2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one?
2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one has a molecular weight of 189.21 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazin-1-one is sourced from PubChem (CID 102027865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).