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

C14H22N2O — CID 156892578

IUPACethane;4-[(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.CC
InChIInChI=1S/C12H16N2O.C2H6/c1-4-6-11(5-2)15-12-7-10(3)14(8-12)9-13;1-2/h4-6,10,12H,1-2,7-8H2,3H3;1-2H3/b11-6+;
InChIKeyWIDDCLGVHBWKPV-ICSBZGNSSA-N
MW234.34 g/mol
LogP3.23
Rot. Bonds4

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

ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile (PubChem CID 156892578) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile
PubChem CID156892578
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Nameethane;4-[(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.CC
InChIInChI=1S/C12H16N2O.C2H6/c1-4-6-11(5-2)15-12-7-10(3)14(8-12)9-13;1-2/h4-6,10,12H,1-2,7-8H2,3H3;1-2H3/b11-6+;
InChIKeyWIDDCLGVHBWKPV-ICSBZGNSSA-N
XLogP3.23
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.23
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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Related Compounds

4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-1-methylpiperidine
CID 142009560
1-ethyl-3-hexa-1,3,5-trien-3-yloxycyclopentane
CID 123746501
N-ethyl-3-[(3E)-hexa-1,3,5-trien-3-yl]oxycyclobutan-1-amine;molecular hydrogen
CID 178010614
2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide
CID 175893574
(1,5-dimethylpyrrolidin-3-yl) 2-methylpropanoate
CID 137430030
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypiperidine
CID 88582834
[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycyclobutane
CID 178055171
1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 154591417
[(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate
CID 154687231
ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene
CID 157037906
(2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile
CID 167020513
4-hepta-1,3,5-trien-3-yloxypiperidine
CID 90980595

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile?
The IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile (CID 156892578) is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile.
What is the SMILES notation for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile?
The InChIKey is WIDDCLGVHBWKPV-ICSBZGNSSA-N. The full InChI is InChI=1S/C12H16N2O.C2H6/c1-4-6-11(5-2)15-12-7-10(3)14(8-12)9-13;1-2/h4-6,10,12H,1-2,7-8H2,3H3;1-2H3/b11-6+;.
What are the key properties of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile?
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile has a molecular weight of 234.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-methylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 156892578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).