3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate

C16H18N2O — CID 123738649

IUPAC3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
SMILESCC(c1ccccc1)=[N+]1N=C([O-])C2C3CCC(C3)C21
InChIInChI=1S/C16H18N2O/c1-10(11-5-3-2-4-6-11)18-15-13-8-7-12(9-13)14(15)16(19)17-18/h2-6,12-15H,7-9H2,1H3
InChIKeyOAJQONVQTPQDMO-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.61
Rot. Bonds1

About 3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate

3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate (PubChem CID 123738649) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate.

Molecular Properties

Compound Name3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
PubChem CID123738649
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
SMILESCC(c1ccccc1)=[N+]1N=C([O-])C2C3CCC(C3)C21
InChIInChI=1S/C16H18N2O/c1-10(11-5-3-2-4-6-11)18-15-13-8-7-12(9-13)14(15)16(19)17-18/h2-6,12-15H,7-9H2,1H3
InChIKeyOAJQONVQTPQDMO-UHFFFAOYSA-N
XLogP1.61
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.61
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

3-Fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 78140525
(1S,2R,6S,7R)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 71656609
1-Fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate
CID 135061542
(3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 135061853
(3E)-3-[(2-chlorophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 135063002
(3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 135063004
3-[1-(4-Ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123289081
3-(4-Phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123332763
3-Benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123952380
(1S,7R)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 145574442
(1S,2R,3Z,7R)-3-(2,3-dihydroinden-1-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 145574447
(1S,2R,3Z,6S,7R)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 145574475

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The IUPAC name of 3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate (CID 123738649) is 3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate.
What is the SMILES notation for 3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The canonical SMILES for 3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate is CC(c1ccccc1)=[N+]1N=C([O-])C2C3CCC(C3)C21.
What is the InChIKey of 3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The InChIKey is OAJQONVQTPQDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-10(11-5-3-2-4-6-11)18-15-13-8-7-12(9-13)14(15)16(19)17-18/h2-6,12-15H,7-9H2,1H3.
What are the key properties of 3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate has a molecular weight of 254.33 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate is sourced from PubChem (CID 123738649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).