4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile

C12H16N2O — CID 156892579

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile
SMILESC=C/C=C(\C=C)OC1CC(C)N(C#N)C1
InChIInChI=1S/C12H16N2O/c1-4-6-11(5-2)15-12-7-10(3)14(8-12)9-13/h4-6,10,12H,1-2,7-8H2,3H3/b11-6+
InChIKeyOGWMRRXPQORGNM-IZZDOVSWSA-N
MW204.27 g/mol
LogP2.20
Rot. Bonds4

About 4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile

4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile (PubChem CID 156892579) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile
PubChem CID156892579
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile
SMILESC=C/C=C(\C=C)OC1CC(C)N(C#N)C1
InChIInChI=1S/C12H16N2O/c1-4-6-11(5-2)15-12-7-10(3)14(8-12)9-13/h4-6,10,12H,1-2,7-8H2,3H3/b11-6+
InChIKeyOGWMRRXPQORGNM-IZZDOVSWSA-N
XLogP2.20
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile (CID 156892579) is 4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile is C=C/C=C(\C=C)OC1CC(C)N(C#N)C1.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile?
The InChIKey is OGWMRRXPQORGNM-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H16N2O/c1-4-6-11(5-2)15-12-7-10(3)14(8-12)9-13/h4-6,10,12H,1-2,7-8H2,3H3/b11-6+.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile?
4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile has a molecular weight of 204.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 156892579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).