5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile

C15H21N3 — CID 11973867

IUPAC5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile
SMILESCC1CN=C(CCCCC#N)/C1=C/CCCC#N
InChIInChI=1S/C15H21N3/c1-13-12-18-15(9-5-3-7-11-17)14(13)8-4-2-6-10-16/h8,13H,2-7,9,12H2,1H3/b14-8+
InChIKeySGIRLYADJURQKE-RIYZIHGNSA-N
MW243.35 g/mol
LogP3.78
Rot. Bonds7

About 5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile

5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile (PubChem CID 11973867) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile.

Molecular Properties

Compound Name5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile
PubChem CID11973867
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile
SMILESCC1CN=C(CCCCC#N)/C1=C/CCCC#N
InChIInChI=1S/C15H21N3/c1-13-12-18-15(9-5-3-7-11-17)14(13)8-4-2-6-10-16/h8,13H,2-7,9,12H2,1H3/b14-8+
InChIKeySGIRLYADJURQKE-RIYZIHGNSA-N
XLogP3.78
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Lanopylin A1
CID 9883534
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(4Z)-5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole
CID 20732637
5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 102519273
(2R)-5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 155937170
6-Isobutyl-4-methyl-5,6-dihydro-pyridine-2-carbonitrile
CID 577148
2-[3-(2-Ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile
CID 123137506
(4Z)-5-butan-2-yl-4-propylidene-2,3-dihydropyrrole
CID 123310097
(4Z)-5-hexan-2-yl-4-propylidene-2,3-dihydropyrrole
CID 123365366
(3aZ)-9-methyl-3,5,6,7,8,9-hexahydro-2H-cycloocta[b]pyrrole
CID 123511024
2-(5,5-Dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile
CID 123601282
(4Z)-5-butan-2-yl-4-butylidene-2,3-dihydropyrrole
CID 123741804

Frequently Asked Questions

What is the IUPAC name of 5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile?
The IUPAC name of 5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile (CID 11973867) is 5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile.
What is the SMILES notation for 5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile?
The canonical SMILES for 5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile is CC1CN=C(CCCCC#N)/C1=C/CCCC#N.
What is the InChIKey of 5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile?
The InChIKey is SGIRLYADJURQKE-RIYZIHGNSA-N. The full InChI is InChI=1S/C15H21N3/c1-13-12-18-15(9-5-3-7-11-17)14(13)8-4-2-6-10-16/h8,13H,2-7,9,12H2,1H3/b14-8+.
What are the key properties of 5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile?
5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile has a molecular weight of 243.35 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile is sourced from PubChem (CID 11973867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).