8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium

C16H16NO+ — CID 22968425

IUPAC8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCCc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C16H16NO/c1-2-13-7-6-8-14-11-17(12-18-16(13)14)15-9-4-3-5-10-15/h3-11H,2,12H2,1H3/q+1
InChIKeyKRCIVZGJTOOFND-UHFFFAOYSA-N
MW238.31 g/mol
LogP3.36
Rot. Bonds2

About 8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium

8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968425) has the molecular formula C16H16NO+ and a molecular weight of 238.31 g/mol. Its IUPAC name is 8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968425
Molecular FormulaC16H16NO+
Molecular Weight238.31 g/mol
Exact Mass238.12
IUPAC Name8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCCc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C16H16NO/c1-2-13-7-6-8-14-11-17(12-18-16(13)14)15-9-4-3-5-10-15/h3-11H,2,12H2,1H3/q+1
InChIKeyKRCIVZGJTOOFND-UHFFFAOYSA-N
XLogP3.36
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 53.36
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 8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium (CID 22968425) is 8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium is CCc1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is KRCIVZGJTOOFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO/c1-2-13-7-6-8-14-11-17(12-18-16(13)14)15-9-4-3-5-10-15/h3-11H,2,12H2,1H3/q+1.
What are the key properties of 8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 238.31 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).