5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium

C16H16NO+ — CID 22968411

IUPAC5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCc1ccc2c(c1C)C=[N+](c1ccccc1)CO2
InChIInChI=1S/C16H16NO/c1-12-8-9-16-15(13(12)2)10-17(11-18-16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3/q+1
InChIKeyOKPDOWCZHNTDGO-UHFFFAOYSA-N
MW238.31 g/mol
LogP3.42
Rot. Bonds1

About 5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium

5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968411) has the molecular formula C16H16NO+ and a molecular weight of 238.31 g/mol. Its IUPAC name is 5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968411
Molecular FormulaC16H16NO+
Molecular Weight238.31 g/mol
Exact Mass238.12
IUPAC Name5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCc1ccc2c(c1C)C=[N+](c1ccccc1)CO2
InChIInChI=1S/C16H16NO/c1-12-8-9-16-15(13(12)2)10-17(11-18-16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3/q+1
InChIKeyOKPDOWCZHNTDGO-UHFFFAOYSA-N
XLogP3.42
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine
CID 20784355
N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine
CID 22968868
3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium
CID 22968427
triphenyl-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)silane
CID 22968880
1,2-dimethyl-9H-xanthene
CID 3016191
4,5-dimethyl-1,3-benzodioxole
CID 12958464
3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium
CID 22968424
1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium
CID 21342209
azane;(2,3-dimethyl-6-phenylphenyl)phosphane
CID 174680064
1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one
CID 125471235
1,2,3,4-tetramethylbenzene;toluene;1,2-xylene
CID 173333088
N-(2,3-dimethylphenyl)-N-phenylhydroxylamine
CID 141495337

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium (CID 22968411) is 5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium is Cc1ccc2c(c1C)C=[N+](c1ccccc1)CO2.
What is the InChIKey of 5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is OKPDOWCZHNTDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO/c1-12-8-9-16-15(13(12)2)10-17(11-18-16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 238.31 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).