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

C13H18N2O — CID 156893346

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile
SMILESC=C/C=C(\C=C/C)OC1CC(C)N(C#N)C1
InChIInChI=1S/C13H18N2O/c1-4-6-12(7-5-2)16-13-8-11(3)15(9-13)10-14/h4-7,11,13H,1,8-9H2,2-3H3/b7-5-,12-6+
InChIKeyFLDYXVRCLPMHSA-NFWBANDSSA-N
MW218.30 g/mol
LogP2.59
Rot. Bonds4

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

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile (PubChem CID 156893346) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile
PubChem CID156893346
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile
SMILESC=C/C=C(\C=C/C)OC1CC(C)N(C#N)C1
InChIInChI=1S/C13H18N2O/c1-4-6-12(7-5-2)16-13-8-11(3)15(9-13)10-14/h4-7,11,13H,1,8-9H2,2-3H3/b7-5-,12-6+
InChIKeyFLDYXVRCLPMHSA-NFWBANDSSA-N
XLogP2.59
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.59
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,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile (CID 156893346) is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile is C=C/C=C(\C=C/C)OC1CC(C)N(C#N)C1.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile?
The InChIKey is FLDYXVRCLPMHSA-NFWBANDSSA-N. The full InChI is InChI=1S/C13H18N2O/c1-4-6-12(7-5-2)16-13-8-11(3)15(9-13)10-14/h4-7,11,13H,1,8-9H2,2-3H3/b7-5-,12-6+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile?
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-2-methylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 156893346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).