(4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one

C13H13NO2 — CID 101167779

IUPAC(4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
SMILESC[C@]12CCc3ccccc3C1=NCC(=O)O2
InChIInChI=1S/C13H13NO2/c1-13-7-6-9-4-2-3-5-10(9)12(13)14-8-11(15)16-13/h2-5H,6-8H2,1H3/t13-/m0/s1
InChIKeyDXVGZSPMECCSND-ZDUSSCGKSA-N
MW215.25 g/mol
LogP1.74
Rot. Bonds

About (4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one

(4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one (PubChem CID 101167779) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one.

Molecular Properties

Compound Name(4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
PubChem CID101167779
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
SMILESC[C@]12CCc3ccccc3C1=NCC(=O)O2
InChIInChI=1S/C13H13NO2/c1-13-7-6-9-4-2-3-5-10(9)12(13)14-8-11(15)16-13/h2-5H,6-8H2,1H3/t13-/m0/s1
InChIKeyDXVGZSPMECCSND-ZDUSSCGKSA-N
XLogP1.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one
CID 11098584
2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile
CID 10967502
(2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
CID 101199102
5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione
CID 600886
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one
CID 22903646
(6R)-6-methyl-6-phenyloxan-2-one
CID 100971522
(10aS)-10a-methyl-1,2,9,10-tetrahydrophenanthren-3-one
CID 71388427
1'-methylspiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one
CID 10263215
2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 11344499
2-(2-methyl-3,4-dihydrochromen-2-yl)phenol
CID 134834710
5-methyl-5-(3-methylphenyl)oxolan-2-one
CID 10679234

Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one?
The IUPAC name of (4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one (CID 101167779) is (4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one.
What is the SMILES notation for (4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one?
The canonical SMILES for (4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one is C[C@]12CCc3ccccc3C1=NCC(=O)O2.
What is the InChIKey of (4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one?
The InChIKey is DXVGZSPMECCSND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13NO2/c1-13-7-6-9-4-2-3-5-10(9)12(13)14-8-11(15)16-13/h2-5H,6-8H2,1H3/t13-/m0/s1.
What are the key properties of (4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one?
(4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one has a molecular weight of 215.25 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one is sourced from PubChem (CID 101167779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).