(4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

C9H17NO — CID 70313372

IUPAC(4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCC1CC[C@H]2NCCO[C@@H]2C1
InChIInChI=1S/C9H17NO/c1-7-2-3-8-9(6-7)11-5-4-10-8/h7-10H,2-6H2,1H3/t7?,8-,9-/m1/s1
InChIKeyMVHCIRMDZHBDFO-CFCGPWAMSA-N
MW155.24 g/mol
LogP1.16
Rot. Bonds

About (4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

(4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (PubChem CID 70313372) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
PubChem CID70313372
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCC1CC[C@H]2NCCO[C@@H]2C1
InChIInChI=1S/C9H17NO/c1-7-2-3-8-9(6-7)11-5-4-10-8/h7-10H,2-6H2,1H3/t7?,8-,9-/m1/s1
InChIKeyMVHCIRMDZHBDFO-CFCGPWAMSA-N
XLogP1.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The IUPAC name of (4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (CID 70313372) is (4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The canonical SMILES for (4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is CC1CC[C@H]2NCCO[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The InChIKey is MVHCIRMDZHBDFO-CFCGPWAMSA-N. The full InChI is InChI=1S/C9H17NO/c1-7-2-3-8-9(6-7)11-5-4-10-8/h7-10H,2-6H2,1H3/t7?,8-,9-/m1/s1.
What are the key properties of (4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
(4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine has a molecular weight of 155.24 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is sourced from PubChem (CID 70313372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).