6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium

C11H14NO2+ — CID 23390867

IUPAC6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium
SMILESCOc1cc(C)c2c(c1)C=[N+](C)CO2
InChIInChI=1S/C11H14NO2/c1-8-4-10(13-3)5-9-6-12(2)7-14-11(8)9/h4-6H,7H2,1-3H3/q+1
InChIKeyIPKHGZWXORHSLD-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.41
Rot. Bonds1

About 6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium

6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium (PubChem CID 23390867) has the molecular formula C11H14NO2+ and a molecular weight of 192.24 g/mol. Its IUPAC name is 6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium
PubChem CID23390867
Molecular FormulaC11H14NO2+
Molecular Weight192.24 g/mol
Exact Mass192.10
IUPAC Name6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium
SMILESCOc1cc(C)c2c(c1)C=[N+](C)CO2
InChIInChI=1S/C11H14NO2/c1-8-4-10(13-3)5-9-6-12(2)7-14-11(8)9/h4-6H,7H2,1-3H3/q+1
InChIKeyIPKHGZWXORHSLD-UHFFFAOYSA-N
XLogP1.41
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium
CID 20783631
3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium
CID 20783409
3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
CID 22968135
3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium
CID 23390854
bis(4-methoxy-2,6-dimethylphenyl)boranylmethyl-trimethylsilane
CID 14362702
5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
CID 117055383
bis(4-methoxy-2,6-dimethylphenyl)borinic acid
CID 3613563
methoxy-bis(4-methoxy-2,6-dimethylphenyl)borane
CID 642713
1-methoxy-3,5-dimethylbenzene;sulfane
CID 175727345
2-(4-methoxy-2,6-dimethylphenyl)-2-methyl-1,3-dioxolane
CID 83958950
1,3-dimethoxy-5-methylbenzene;methane
CID 142906999
2-(4-methoxy-2,6-dimethylphenyl)propan-2-amine
CID 82048609

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium (CID 23390867) is 6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium is COc1cc(C)c2c(c1)C=[N+](C)CO2.
What is the InChIKey of 6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is IPKHGZWXORHSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO2/c1-8-4-10(13-3)5-9-6-12(2)7-14-11(8)9/h4-6H,7H2,1-3H3/q+1.
What are the key properties of 6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium?
6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 192.24 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 23390867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).