pyrene-1,2-dicarbonitrile

C18H8N2 — CID 118251571

IUPACpyrene-1,2-dicarbonitrile
SMILESN#Cc1cc2ccc3cccc4ccc(c1C#N)c2c34
InChIInChI=1S/C18H8N2/c19-9-14-8-13-5-4-11-2-1-3-12-6-7-15(16(14)10-20)18(13)17(11)12/h1-8H
InChIKeyGDYDKPNLYHRJPC-UHFFFAOYSA-N
MW252.28 g/mol
LogP4.33
Rot. Bonds

About pyrene-1,2-dicarbonitrile

pyrene-1,2-dicarbonitrile (PubChem CID 118251571) has the molecular formula C18H8N2 and a molecular weight of 252.28 g/mol. Its IUPAC name is pyrene-1,2-dicarbonitrile.

Molecular Properties

Compound Namepyrene-1,2-dicarbonitrile
PubChem CID118251571
Molecular FormulaC18H8N2
Molecular Weight252.28 g/mol
Exact Mass252.07
IUPAC Namepyrene-1,2-dicarbonitrile
SMILESN#Cc1cc2ccc3cccc4ccc(c1C#N)c2c34
InChIInChI=1S/C18H8N2/c19-9-14-8-13-5-4-11-2-1-3-12-6-7-15(16(14)10-20)18(13)17(11)12/h1-8H
InChIKeyGDYDKPNLYHRJPC-UHFFFAOYSA-N
XLogP4.33
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrene-1,2-dicarbonitrile?
The IUPAC name of pyrene-1,2-dicarbonitrile (CID 118251571) is pyrene-1,2-dicarbonitrile.
What is the SMILES notation for pyrene-1,2-dicarbonitrile?
The canonical SMILES for pyrene-1,2-dicarbonitrile is N#Cc1cc2ccc3cccc4ccc(c1C#N)c2c34.
What is the InChIKey of pyrene-1,2-dicarbonitrile?
The InChIKey is GDYDKPNLYHRJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N2/c19-9-14-8-13-5-4-11-2-1-3-12-6-7-15(16(14)10-20)18(13)17(11)12/h1-8H.
What are the key properties of pyrene-1,2-dicarbonitrile?
pyrene-1,2-dicarbonitrile has a molecular weight of 252.28 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-1,2-dicarbonitrile is sourced from PubChem (CID 118251571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).