2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile

C12H15N3 — CID 171376716

IUPAC2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/N1CCCCCC1
InChIInChI=1S/C12H15N3/c13-10-12(11-14)6-5-9-15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2/b9-5+
InChIKeyNKIWWZYNSLYNON-WEVVVXLNSA-N
MW201.27 g/mol
LogP2.35
Rot. Bonds2

About 2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile

2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile (PubChem CID 171376716) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile
PubChem CID171376716
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/N1CCCCCC1
InChIInChI=1S/C12H15N3/c13-10-12(11-14)6-5-9-15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2/b9-5+
InChIKeyNKIWWZYNSLYNON-WEVVVXLNSA-N
XLogP2.35
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-2-formyl-5-piperidin-1-ylpenta-2,4-dienenitrile
CID 12621934
(1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid
CID 89325349
2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile
CID 71359992
(E)-3-(azocan-1-yl)prop-2-enal
CID 177399343
octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
CID 88900524
1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate
CID 21116682
propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate
CID 123940361
1-[(E)-prop-1-enyl]piperidine
CID 5463479
1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride
CID 6434856
(E)-3-piperidin-1-ylprop-2-enoic acid
CID 21292232
1-[(E)-but-1-en-3-ynyl]pyrrolidine
CID 21122286
(E)-6-piperidin-1-ylhex-5-enenitrile
CID 132597997

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile (CID 171376716) is 2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile is N#CC(C#N)=C/C=C/N1CCCCCC1.
What is the InChIKey of 2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile?
The InChIKey is NKIWWZYNSLYNON-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H15N3/c13-10-12(11-14)6-5-9-15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2/b9-5+.
What are the key properties of 2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile?
2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile has a molecular weight of 201.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 171376716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).