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

C16H16NO2+ — CID 22968135

IUPAC3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
SMILESCOc1ccc([N+]2=Cc3cccc(C)c3OC2)cc1
InChIInChI=1S/C16H16NO2/c1-12-4-3-5-13-10-17(11-19-16(12)13)14-6-8-15(18-2)9-7-14/h3-10H,11H2,1-2H3/q+1
InChIKeyRIWUVWPDNQKQDN-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.12
Rot. Bonds2

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

3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968135) has the molecular formula C16H16NO2+ and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968135
Molecular FormulaC16H16NO2+
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
SMILESCOc1ccc([N+]2=Cc3cccc(C)c3OC2)cc1
InChIInChI=1S/C16H16NO2/c1-12-4-3-5-13-10-17(11-19-16(12)13)14-6-8-15(18-2)9-7-14/h3-10H,11H2,1-2H3/q+1
InChIKeyRIWUVWPDNQKQDN-UHFFFAOYSA-N
XLogP3.12
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.12
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

3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium
CID 20783409
3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium
CID 91328034
3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
CID 91211856
3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium
CID 20783856
3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium
CID 157326881
6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium
CID 23390867
3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium
CID 21342454
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455
1-(113C)methoxy-4-methylbenzene
CID 166176950
1-methoxy-4-[3-(3-methoxyphenyl)phenyl]benzene
CID 66934064
1-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium
CID 12925199

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium (CID 22968135) is 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium is COc1ccc([N+]2=Cc3cccc(C)c3OC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is RIWUVWPDNQKQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO2/c1-12-4-3-5-13-10-17(11-19-16(12)13)14-6-8-15(18-2)9-7-14/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 254.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).