(3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate

C15H15BrN2O — CID 135063004

IUPAC(3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
SMILES[O-]C1=N/[N+](=C/c2ccccc2Br)C2C3CCC(C3)C12
InChIInChI=1S/C15H15BrN2O/c16-12-4-2-1-3-11(12)8-18-14-10-6-5-9(7-10)13(14)15(19)17-18/h1-4,8-10,13-14H,5-7H2/b18-8+
InChIKeyQENWCTWNRVAHJC-QGMBQPNBSA-N
MW319.20 g/mol
LogP1.98
Rot. Bonds1

About (3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate

(3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate (PubChem CID 135063004) has the molecular formula C15H15BrN2O and a molecular weight of 319.20 g/mol. Its IUPAC name is (3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate.

Molecular Properties

Compound Name(3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
PubChem CID135063004
Molecular FormulaC15H15BrN2O
Molecular Weight319.20 g/mol
Exact Mass318.04
IUPAC Name(3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
SMILES[O-]C1=N/[N+](=C/c2ccccc2Br)C2C3CCC(C3)C12
InChIInChI=1S/C15H15BrN2O/c16-12-4-2-1-3-11(12)8-18-14-10-6-5-9(7-10)13(14)15(19)17-18/h1-4,8-10,13-14H,5-7H2/b18-8+
InChIKeyQENWCTWNRVAHJC-QGMBQPNBSA-N
XLogP1.98
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 51.98
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

(3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 135061853
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
(1S,2R,3Z,6S,7R)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 145574475
(1S,2R,3E,6S,7R)-3-(1-phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 177626173

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The IUPAC name of (3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate (CID 135063004) is (3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate.
What is the SMILES notation for (3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The canonical SMILES for (3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate is [O-]C1=N/[N+](=C/c2ccccc2Br)C2C3CCC(C3)C12.
What is the InChIKey of (3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The InChIKey is QENWCTWNRVAHJC-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H15BrN2O/c16-12-4-2-1-3-11(12)8-18-14-10-6-5-9(7-10)13(14)15(19)17-18/h1-4,8-10,13-14H,5-7H2/b18-8+.
What are the key properties of (3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
(3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate has a molecular weight of 319.20 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate is sourced from PubChem (CID 135063004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).