4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one

C9H15NO2 — CID 59871607

IUPAC4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one
SMILESCC12CCCCC1OC(=O)NC2
InChIInChI=1S/C9H15NO2/c1-9-5-3-2-4-7(9)12-8(11)10-6-9/h7H,2-6H2,1H3,(H,10,11)
InChIKeySLDABZMWWUYNQG-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.68
Rot. Bonds

About 4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one

4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one (PubChem CID 59871607) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one.

Molecular Properties

Compound Name4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one
PubChem CID59871607
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one
SMILESCC12CCCCC1OC(=O)NC2
InChIInChI=1S/C9H15NO2/c1-9-5-3-2-4-7(9)12-8(11)10-6-9/h7H,2-6H2,1H3,(H,10,11)
InChIKeySLDABZMWWUYNQG-UHFFFAOYSA-N
XLogP1.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-Oxo-3-methyl-cis-perhydro-1,3-benzoxazine
CID 91692118
Benzo[d][1,3]-oxazin-2-one, perhydro-4-methyl-
CID 557478
4-(2-Methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one
CID 5124943
1,3-Benzoxazin-2-one, trans-octahydro-
CID 12809816
1,3-Benzoxazin-2-one, cis-octahydro-
CID 91691184
3,4a-Dimethyl-4,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one
CID 59871616
2-Oxa-4-azaspiro[5.5]undecan-3-one
CID 68742805
3,4,4a,5,6,7,8,8a-Octahydrobenzo[e][1,3]oxazin-2-one
CID 533886
3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one
CID 541502
(4aR,8aR)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one
CID 12809817
(4R,4aS,8aS)-4-methyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazin-2-one
CID 13643525
(4S,4aS,8aS)-4-methyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazin-2-one
CID 13643526

Frequently Asked Questions

What is the IUPAC name of 4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one?
The IUPAC name of 4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one (CID 59871607) is 4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one.
What is the SMILES notation for 4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one?
The canonical SMILES for 4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one is CC12CCCCC1OC(=O)NC2.
What is the InChIKey of 4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one?
The InChIKey is SLDABZMWWUYNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9-5-3-2-4-7(9)12-8(11)10-6-9/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one?
4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one has a molecular weight of 169.22 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-4,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one is sourced from PubChem (CID 59871607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).