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

C18H21N3 — CID 3517787

IUPAC2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C2C=C(N3CCCCC3)CCC2CC1
InChIInChI=1S/C18H21N3/c19-12-17(13-20)15-5-4-14-6-7-18(11-16(14)10-15)21-8-2-1-3-9-21/h10-11,14H,1-9H2
InChIKeyMJCXXEWEFRJYID-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.83
Rot. Bonds1

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

2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile (PubChem CID 3517787) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile
PubChem CID3517787
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C2C=C(N3CCCCC3)CCC2CC1
InChIInChI=1S/C18H21N3/c19-12-17(13-20)15-5-4-14-6-7-18(11-16(14)10-15)21-8-2-1-3-9-21/h10-11,14H,1-9H2
InChIKeyMJCXXEWEFRJYID-UHFFFAOYSA-N
XLogP3.83
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.83
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-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile?
The IUPAC name of 2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile (CID 3517787) is 2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile is N#CC(C#N)=C1C=C2C=C(N3CCCCC3)CCC2CC1.
What is the InChIKey of 2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile?
The InChIKey is MJCXXEWEFRJYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c19-12-17(13-20)15-5-4-14-6-7-18(11-16(14)10-15)21-8-2-1-3-9-21/h10-11,14H,1-9H2.
What are the key properties of 2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile?
2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile has a molecular weight of 279.39 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile is sourced from PubChem (CID 3517787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).