(E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine

C14H14N2O — CID 46887548

IUPAC(E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILESCO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIInChI=1S/C14H14N2O/c1-17-16-14-7-4-5-12(11-14)8-9-13-6-2-3-10-15-13/h2-3,6,10-11H,4-5,7H2,1H3/b16-14+
InChIKeyVOZQUPARIPFLGF-JQIJEIRASA-N
MW226.28 g/mol
LogP2.55
Rot. Bonds1

About (E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine

(E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (PubChem CID 46887548) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is (E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
PubChem CID46887548
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name(E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILESCO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIInChI=1S/C14H14N2O/c1-17-16-14-7-4-5-12(11-14)8-9-13-6-2-3-10-15-13/h2-3,6,10-11H,4-5,7H2,1H3/b16-14+
InChIKeyVOZQUPARIPFLGF-JQIJEIRASA-N
XLogP2.55
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The IUPAC name of (E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (CID 46887548) is (E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.
What is the SMILES notation for (E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The canonical SMILES for (E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is CO/N=C1/C=C(C#Cc2ccccn2)CCC1.
What is the InChIKey of (E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The InChIKey is VOZQUPARIPFLGF-JQIJEIRASA-N. The full InChI is InChI=1S/C14H14N2O/c1-17-16-14-7-4-5-12(11-14)8-9-13-6-2-3-10-15-13/h2-3,6,10-11H,4-5,7H2,1H3/b16-14+.
What are the key properties of (E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
(E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine has a molecular weight of 226.28 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is sourced from PubChem (CID 46887548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).