2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile

C17H16N4 — CID 172559198

IUPAC2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile
SMILESN#CC(C#N)=C(C(C#N)C#N)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H16N4/c18-6-14(7-19)17(15(8-20)9-21)16-12-2-10-1-11(4-12)5-13(16)3-10/h10-14,16H,1-5H2
InChIKeyHEJGUXFZXSRGRG-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.07
Rot. Bonds2

About 2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile

2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile (PubChem CID 172559198) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile.

Molecular Properties

Compound Name2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile
PubChem CID172559198
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile
SMILESN#CC(C#N)=C(C(C#N)C#N)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H16N4/c18-6-14(7-19)17(15(8-20)9-21)16-12-2-10-1-11(4-12)5-13(16)3-10/h10-14,16H,1-5H2
InChIKeyHEJGUXFZXSRGRG-UHFFFAOYSA-N
XLogP3.07
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.07
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-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile?
The IUPAC name of 2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile (CID 172559198) is 2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile.
What is the SMILES notation for 2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile?
The canonical SMILES for 2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile is N#CC(C#N)=C(C(C#N)C#N)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile?
The InChIKey is HEJGUXFZXSRGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c18-6-14(7-19)17(15(8-20)9-21)16-12-2-10-1-11(4-12)5-13(16)3-10/h10-14,16H,1-5H2.
What are the key properties of 2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile?
2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)prop-1-ene-1,1,3,3-tetracarbonitrile is sourced from PubChem (CID 172559198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).