(2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile

C12H16N2O2 — CID 142277662

IUPAC(2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C(/C)O)N1CCOCC1
InChIInChI=1S/C12H16N2O2/c1-10(14-5-7-16-8-6-14)3-4-12(9-13)11(2)15/h3-4,15H,1,5-8H2,2H3/b4-3-,12-11-
InChIKeyPTLQXGSZJODAGA-JZOZGDTMSA-N
MW220.27 g/mol
LogP1.74
Rot. Bonds3

About (2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile

(2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile (PubChem CID 142277662) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile
PubChem CID142277662
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C(/C)O)N1CCOCC1
InChIInChI=1S/C12H16N2O2/c1-10(14-5-7-16-8-6-14)3-4-12(9-13)11(2)15/h3-4,15H,1,5-8H2,2H3/b4-3-,12-11-
InChIKeyPTLQXGSZJODAGA-JZOZGDTMSA-N
XLogP1.74
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile?
The IUPAC name of (2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile (CID 142277662) is (2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile.
What is the SMILES notation for (2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile?
The canonical SMILES for (2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile is C=C(/C=C\C(C#N)=C(/C)O)N1CCOCC1.
What is the InChIKey of (2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile?
The InChIKey is PTLQXGSZJODAGA-JZOZGDTMSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-10(14-5-7-16-8-6-14)3-4-12(9-13)11(2)15/h3-4,15H,1,5-8H2,2H3/b4-3-,12-11-.
What are the key properties of (2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile?
(2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile has a molecular weight of 220.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-2-(1-hydroxyethylidene)-5-morpholin-4-ylhexa-3,5-dienenitrile is sourced from PubChem (CID 142277662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).