3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium

C17H16NO+ — CID 22968427

IUPAC3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium
SMILESC=C(C)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C17H16NO/c1-13(2)16-10-6-7-14-11-18(12-19-17(14)16)15-8-4-3-5-9-15/h3-11H,1,12H2,2H3/q+1
InChIKeyNZRBVIZALLWNRS-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.83
Rot. Bonds2

About 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium

3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968427) has the molecular formula C17H16NO+ and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium
PubChem CID22968427
Molecular FormulaC17H16NO+
Molecular Weight250.32 g/mol
Exact Mass250.12
IUPAC Name3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium
SMILESC=C(C)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C17H16NO/c1-13(2)16-10-6-7-14-11-18(12-19-17(14)16)15-8-4-3-5-9-15/h3-11H,1,12H2,2H3/q+1
InChIKeyNZRBVIZALLWNRS-UHFFFAOYSA-N
XLogP3.83
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium (CID 22968427) is 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium is C=C(C)c1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium?
The InChIKey is NZRBVIZALLWNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16NO/c1-13(2)16-10-6-7-14-11-18(12-19-17(14)16)15-8-4-3-5-9-15/h3-11H,1,12H2,2H3/q+1.
What are the key properties of 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium?
3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium has a molecular weight of 250.32 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).