3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium

C17H16NO+ — CID 22968424

IUPAC3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium
SMILESC=CCc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C17H16NO/c1-2-7-14-8-6-9-15-12-18(13-19-17(14)15)16-10-4-3-5-11-16/h2-6,8-12H,1,7,13H2/q+1
InChIKeySISKGUGXNDAIRJ-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.53
Rot. Bonds3

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

3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968424) has the molecular formula C17H16NO+ and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968424
Molecular FormulaC17H16NO+
Molecular Weight250.32 g/mol
Exact Mass250.12
IUPAC Name3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium
SMILESC=CCc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C17H16NO/c1-2-7-14-8-6-9-15-12-18(13-19-17(14)15)16-10-4-3-5-11-16/h2-6,8-12H,1,7,13H2/q+1
InChIKeySISKGUGXNDAIRJ-UHFFFAOYSA-N
XLogP3.53
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile
CID 22968572
3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium
CID 91289766
8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine
CID 122370652
2-[2,6-bis(prop-2-enyl)phenyl]-1,3-bis(prop-2-enyl)benzene
CID 173186666
8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate
CID 91330361
phenyl-(2-prop-2-enylphenyl)diazene;hydrobromide
CID 175082656
8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide
CID 167713518
4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline
CID 20784353
4-prop-2-enyl-2,3-dihydro-1-benzofuran
CID 67079342
5-phenyl-4-prop-2-enyl-1,2-oxazole
CID 174302799
(2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene
CID 100944227
1-prop-2-enyl-2-[2-[2-(2-prop-2-enylphenyl)ethenoxy]ethenyl]benzene
CID 91271016

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium (CID 22968424) is 3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium is C=CCc1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is SISKGUGXNDAIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16NO/c1-2-7-14-8-6-9-15-12-18(13-19-17(14)15)16-10-4-3-5-11-16/h2-6,8-12H,1,7,13H2/q+1.
What are the key properties of 3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium?
3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 250.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).