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

C17H19N3O — CID 4208272

IUPAC2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C2C=C(N3CCOCC3)CCC2CC1
InChIInChI=1S/C17H19N3O/c18-11-16(12-19)14-2-1-13-3-4-17(10-15(13)9-14)20-5-7-21-8-6-20/h9-10,13H,1-8H2
InChIKeyOTNNJFVMASNJEJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.68
Rot. Bonds1

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

2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile (PubChem CID 4208272) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile
PubChem CID4208272
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C2C=C(N3CCOCC3)CCC2CC1
InChIInChI=1S/C17H19N3O/c18-11-16(12-19)14-2-1-13-3-4-17(10-15(13)9-14)20-5-7-21-8-6-20/h9-10,13H,1-8H2
InChIKeyOTNNJFVMASNJEJ-UHFFFAOYSA-N
XLogP2.68
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile?
The IUPAC name of 2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile (CID 4208272) is 2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile is N#CC(C#N)=C1C=C2C=C(N3CCOCC3)CCC2CC1.
What is the InChIKey of 2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile?
The InChIKey is OTNNJFVMASNJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c18-11-16(12-19)14-2-1-13-3-4-17(10-15(13)9-14)20-5-7-21-8-6-20/h9-10,13H,1-8H2.
What are the key properties of 2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile?
2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile has a molecular weight of 281.36 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile is sourced from PubChem (CID 4208272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).