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

C15H11N2O+ — CID 22968572

IUPAC3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile
SMILESN#Cc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C15H11N2O/c16-9-12-5-4-6-13-10-17(11-18-15(12)13)14-7-2-1-3-8-14/h1-8,10H,11H2/q+1
InChIKeyHCYNTKIHDNBKAP-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.67
Rot. Bonds1

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

3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile (PubChem CID 22968572) has the molecular formula C15H11N2O+ and a molecular weight of 235.27 g/mol. Its IUPAC name is 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile.

Molecular Properties

Compound Name3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile
PubChem CID22968572
Molecular FormulaC15H11N2O+
Molecular Weight235.27 g/mol
Exact Mass235.09
IUPAC Name3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile
SMILESN#Cc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C15H11N2O/c16-9-12-5-4-6-13-10-17(11-18-15(12)13)14-7-2-1-3-8-14/h1-8,10H,11H2/q+1
InChIKeyHCYNTKIHDNBKAP-UHFFFAOYSA-N
XLogP2.67
TPSA36.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile?
The IUPAC name of 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile (CID 22968572) is 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile.
What is the SMILES notation for 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile?
The canonical SMILES for 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile is N#Cc1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile?
The InChIKey is HCYNTKIHDNBKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N2O/c16-9-12-5-4-6-13-10-17(11-18-15(12)13)14-7-2-1-3-8-14/h1-8,10H,11H2/q+1.
What are the key properties of 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile?
3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile has a molecular weight of 235.27 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile is sourced from PubChem (CID 22968572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).