2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one

C11H13NO2 — CID 143588607

IUPAC2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one
SMILESCCC1=CC2=C(OCC(=O)N2)C2CC12
InChIInChI=1S/C11H13NO2/c1-2-6-3-9-11(8-4-7(6)8)14-5-10(13)12-9/h3,7-8H,2,4-5H2,1H3,(H,12,13)
InChIKeyVXSSDGPQGQJKFQ-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.33
Rot. Bonds1

About 2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one

2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one (PubChem CID 143588607) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one.

Molecular Properties

Compound Name2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one
PubChem CID143588607
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one
SMILESCCC1=CC2=C(OCC(=O)N2)C2CC12
InChIInChI=1S/C11H13NO2/c1-2-6-3-9-11(8-4-7(6)8)14-5-10(13)12-9/h3,7-8H,2,4-5H2,1H3,(H,12,13)
InChIKeyVXSSDGPQGQJKFQ-UHFFFAOYSA-N
XLogP1.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one?
The IUPAC name of 2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one (CID 143588607) is 2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one.
What is the SMILES notation for 2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one?
The canonical SMILES for 2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one is CCC1=CC2=C(OCC(=O)N2)C2CC12.
What is the InChIKey of 2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one?
The InChIKey is VXSSDGPQGQJKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-6-3-9-11(8-4-7(6)8)14-5-10(13)12-9/h3,7-8H,2,4-5H2,1H3,(H,12,13).
What are the key properties of 2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one?
2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one has a molecular weight of 191.23 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one is sourced from PubChem (CID 143588607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).