(1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium

C10H17NO2 — CID 15026585

IUPAC(1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium
SMILESCC1=[N+]([O-])O[C@H](C)[C@H]2CCCC[C@H]12
InChIInChI=1S/C10H17NO2/c1-7-9-5-3-4-6-10(9)8(2)13-11(7)12/h8-10H,3-6H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyHUPVNBPQINONKK-OPRDCNLKSA-N
MW183.25 g/mol
LogP2.10
Rot. Bonds

About (1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium

(1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium (PubChem CID 15026585) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium.

Molecular Properties

Compound Name(1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium
PubChem CID15026585
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium
SMILESCC1=[N+]([O-])O[C@H](C)[C@H]2CCCC[C@H]12
InChIInChI=1S/C10H17NO2/c1-7-9-5-3-4-6-10(9)8(2)13-11(7)12/h8-10H,3-6H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyHUPVNBPQINONKK-OPRDCNLKSA-N
XLogP2.10
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium?
The IUPAC name of (1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium (CID 15026585) is (1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium.
What is the SMILES notation for (1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium?
The canonical SMILES for (1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium is CC1=[N+]([O-])O[C@H](C)[C@H]2CCCC[C@H]12.
What is the InChIKey of (1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium?
The InChIKey is HUPVNBPQINONKK-OPRDCNLKSA-N. The full InChI is InChI=1S/C10H17NO2/c1-7-9-5-3-4-6-10(9)8(2)13-11(7)12/h8-10H,3-6H2,1-2H3/t8-,9-,10-/m1/s1.
What are the key properties of (1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium?
(1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium has a molecular weight of 183.25 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium is sourced from PubChem (CID 15026585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).