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

C15H16N2O — CID 135061853

IUPAC(3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
SMILES[O-]C1=N/[N+](=C/c2ccccc2)C2C3CCC(C3)C12
InChIInChI=1S/C15H16N2O/c18-15-13-11-6-7-12(8-11)14(13)17(16-15)9-10-4-2-1-3-5-10/h1-5,9,11-14H,6-8H2/b17-9+
InChIKeyNCXMCWSDBMVRPU-RQZCQDPDSA-N
MW240.31 g/mol
LogP1.22
Rot. Bonds1

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

(3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate (PubChem CID 135061853) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is (3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate.

Molecular Properties

Compound Name(3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
PubChem CID135061853
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name(3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
SMILES[O-]C1=N/[N+](=C/c2ccccc2)C2C3CCC(C3)C12
InChIInChI=1S/C15H16N2O/c18-15-13-11-6-7-12(8-11)14(13)17(16-15)9-10-4-2-1-3-5-10/h1-5,9,11-14H,6-8H2/b17-9+
InChIKeyNCXMCWSDBMVRPU-RQZCQDPDSA-N
XLogP1.22
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.22
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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Launch Full Analysis

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
(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-(1-Phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123738649
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
3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate
CID 4623475

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The IUPAC name of (3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate (CID 135061853) is (3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate.
What is the SMILES notation for (3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The canonical SMILES for (3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate is [O-]C1=N/[N+](=C/c2ccccc2)C2C3CCC(C3)C12.
What is the InChIKey of (3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The InChIKey is NCXMCWSDBMVRPU-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H16N2O/c18-15-13-11-6-7-12(8-11)14(13)17(16-15)9-10-4-2-1-3-5-10/h1-5,9,11-14H,6-8H2/b17-9+.
What are the key properties of (3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
(3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate has a molecular weight of 240.31 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate is sourced from PubChem (CID 135061853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).