3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium

C15H14NO2+ — CID 20783856

IUPAC3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium
SMILESCOc1cccc([N+]2=Cc3ccccc3OC2)c1
InChIInChI=1S/C15H14NO2/c1-17-14-7-4-6-13(9-14)16-10-12-5-2-3-8-15(12)18-11-16/h2-10H,11H2,1H3/q+1
InChIKeyJGGGLMLAFBZRFN-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.81
Rot. Bonds2

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

3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium (PubChem CID 20783856) has the molecular formula C15H14NO2+ and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium
PubChem CID20783856
Molecular FormulaC15H14NO2+
Molecular Weight240.28 g/mol
Exact Mass240.10
IUPAC Name3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium
SMILESCOc1cccc([N+]2=Cc3ccccc3OC2)c1
InChIInChI=1S/C15H14NO2/c1-17-14-7-4-6-13(9-14)16-10-12-5-2-3-8-15(12)18-11-16/h2-10H,11H2,1H3/q+1
InChIKeyJGGGLMLAFBZRFN-UHFFFAOYSA-N
XLogP2.81
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.81
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

N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine
CID 20784355
3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
CID 22968135
tris(1,3-dimethoxybenzene);phosphane
CID 160853878
azane;1,3-dimethoxybenzene
CID 70210283
CID 172849383
CID 172849383
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
carbanide;1,3-dimethoxybenzene;rubidium(1+)
CID 160752391
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455
calcium;1,3-dimethoxybenzene;hydride
CID 174808068
4-(3-methoxyphenyl)-N,N-diphenylaniline
CID 175141155

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium (CID 20783856) is 3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium is COc1cccc([N+]2=Cc3ccccc3OC2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium?
The InChIKey is JGGGLMLAFBZRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO2/c1-17-14-7-4-6-13(9-14)16-10-12-5-2-3-8-15(12)18-11-16/h2-10H,11H2,1H3/q+1.
What are the key properties of 3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium?
3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium has a molecular weight of 240.28 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20783856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).