8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium

C14H12NO2+ — CID 58615868

IUPAC8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium
SMILESCc1cccc2c1OO[N+](c1ccccc1)=C2
InChIInChI=1S/C14H12NO2/c1-11-6-5-7-12-10-15(17-16-14(11)12)13-8-3-2-4-9-13/h2-10H,1H3/q+1
InChIKeyCZGSAMQLJZBUME-UHFFFAOYSA-N
MW226.26 g/mol
LogP3.00
Rot. Bonds1

About 8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium

8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium (PubChem CID 58615868) has the molecular formula C14H12NO2+ and a molecular weight of 226.26 g/mol. Its IUPAC name is 8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium.

Molecular Properties

Compound Name8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium
PubChem CID58615868
Molecular FormulaC14H12NO2+
Molecular Weight226.26 g/mol
Exact Mass226.09
IUPAC Name8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium
SMILESCc1cccc2c1OO[N+](c1ccccc1)=C2
InChIInChI=1S/C14H12NO2/c1-11-6-5-7-12-10-15(17-16-14(11)12)13-8-3-2-4-9-13/h2-10H,1H3/q+1
InChIKeyCZGSAMQLJZBUME-UHFFFAOYSA-N
XLogP3.00
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium
CID 21342898
(2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]
CID 59909163
benzene;1,2-xylene
CID 161464493
3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
CID 22968135
8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium
CID 22968438
3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
CID 20783355
toluene;pentakis(1,2-xylene)
CID 173348315
toluene;bis(1,2-xylene)
CID 174594728
N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine
CID 22968868
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
1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium
CID 21342209
1,2-xylene
CID 173422016

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium?
The IUPAC name of 8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium (CID 58615868) is 8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium.
What is the SMILES notation for 8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium?
The canonical SMILES for 8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium is Cc1cccc2c1OO[N+](c1ccccc1)=C2.
What is the InChIKey of 8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium?
The InChIKey is CZGSAMQLJZBUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12NO2/c1-11-6-5-7-12-10-15(17-16-14(11)12)13-8-3-2-4-9-13/h2-10H,1H3/q+1.
What are the key properties of 8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium?
8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium has a molecular weight of 226.26 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium is sourced from PubChem (CID 58615868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).