3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium

C17H18NO2+ — CID 20783571

IUPAC3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium
SMILESCOc1ccc([N+]2=Cc3cc(C)cc(C)c3OC2)cc1
InChIInChI=1S/C17H18NO2/c1-12-8-13(2)17-14(9-12)10-18(11-20-17)15-4-6-16(19-3)7-5-15/h4-10H,11H2,1-3H3/q+1
InChIKeyQDTHWDYFBQSMKX-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.43
Rot. Bonds2

About 3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium

3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium (PubChem CID 20783571) has the molecular formula C17H18NO2+ and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium
PubChem CID20783571
Molecular FormulaC17H18NO2+
Molecular Weight268.34 g/mol
Exact Mass268.13
IUPAC Name3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium
SMILESCOc1ccc([N+]2=Cc3cc(C)cc(C)c3OC2)cc1
InChIInChI=1S/C17H18NO2/c1-12-8-13(2)17-14(9-12)10-18(11-20-17)15-4-6-16(19-3)7-5-15/h4-10H,11H2,1-3H3/q+1
InChIKeyQDTHWDYFBQSMKX-UHFFFAOYSA-N
XLogP3.43
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium (CID 20783571) is 3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium is COc1ccc([N+]2=Cc3cc(C)cc(C)c3OC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is QDTHWDYFBQSMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO2/c1-12-8-13(2)17-14(9-12)10-18(11-20-17)15-4-6-16(19-3)7-5-15/h4-10H,11H2,1-3H3/q+1.
What are the key properties of 3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium?
3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 268.34 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20783571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).