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

C9H15NO2 — CID 91692118

IUPAC(4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one
SMILESCN1C[C@@H]2CCCC[C@@H]2OC1=O
InChIInChI=1S/C9H15NO2/c1-10-6-7-4-2-3-5-8(7)12-9(10)11/h7-8H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyCPBGYZIAVRIJHL-YUMQZZPRSA-N
MW169.22 g/mol
LogP1.63
Rot. Bonds

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

(4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one (PubChem CID 91692118) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one
PubChem CID91692118
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one
SMILESCN1C[C@@H]2CCCC[C@@H]2OC1=O
InChIInChI=1S/C9H15NO2/c1-10-6-7-4-2-3-5-8(7)12-9(10)11/h7-8H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyCPBGYZIAVRIJHL-YUMQZZPRSA-N
XLogP1.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one?
The IUPAC name of (4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one (CID 91692118) is (4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one.
What is the SMILES notation for (4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one?
The canonical SMILES for (4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one is CN1C[C@@H]2CCCC[C@@H]2OC1=O.
What is the InChIKey of (4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one?
The InChIKey is CPBGYZIAVRIJHL-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-6-7-4-2-3-5-8(7)12-9(10)11/h7-8H,2-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of (4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one?
(4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one has a molecular weight of 169.22 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[e][1,3]oxazin-2-one is sourced from PubChem (CID 91692118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).