2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile

C17H19N3 — CID 4073372

IUPAC2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C2C=C(N3CCCC3)CCC2CC1
InChIInChI=1S/C17H19N3/c18-11-16(12-19)14-4-3-13-5-6-17(10-15(13)9-14)20-7-1-2-8-20/h9-10,13H,1-8H2
InChIKeyREIYGMPWYGUMMS-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.44
Rot. Bonds1

About 2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile

2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile (PubChem CID 4073372) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile
PubChem CID4073372
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C2C=C(N3CCCC3)CCC2CC1
InChIInChI=1S/C17H19N3/c18-11-16(12-19)14-4-3-13-5-6-17(10-15(13)9-14)20-7-1-2-8-20/h9-10,13H,1-8H2
InChIKeyREIYGMPWYGUMMS-UHFFFAOYSA-N
XLogP3.44
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile?
The IUPAC name of 2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile (CID 4073372) is 2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile is N#CC(C#N)=C1C=C2C=C(N3CCCC3)CCC2CC1.
What is the InChIKey of 2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile?
The InChIKey is REIYGMPWYGUMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c18-11-16(12-19)14-4-3-13-5-6-17(10-15(13)9-14)20-7-1-2-8-20/h9-10,13H,1-8H2.
What are the key properties of 2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile?
2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile has a molecular weight of 265.36 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile is sourced from PubChem (CID 4073372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).