pyrene-1-carbonitrile

C17H9N — CID 3014262

IUPACpyrene-1-carbonitrile
SMILESN#Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H9N/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H
InChIKeyLLSYZMNMWXDYMT-UHFFFAOYSA-N
MW227.27 g/mol
LogP4.46
Rot. Bonds

About pyrene-1-carbonitrile

pyrene-1-carbonitrile (PubChem CID 3014262) has the molecular formula C17H9N and a molecular weight of 227.27 g/mol. Its IUPAC name is pyrene-1-carbonitrile.

Molecular Properties

Compound Namepyrene-1-carbonitrile
PubChem CID3014262
Molecular FormulaC17H9N
Molecular Weight227.27 g/mol
Exact Mass227.07
IUPAC Namepyrene-1-carbonitrile
SMILESN#Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H9N/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H
InChIKeyLLSYZMNMWXDYMT-UHFFFAOYSA-N
XLogP4.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-carbonitrile?
The IUPAC name of pyrene-1-carbonitrile (CID 3014262) is pyrene-1-carbonitrile.
What is the SMILES notation for pyrene-1-carbonitrile?
The canonical SMILES for pyrene-1-carbonitrile is N#Cc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyrene-1-carbonitrile?
The InChIKey is LLSYZMNMWXDYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H.
What are the key properties of pyrene-1-carbonitrile?
pyrene-1-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-1-carbonitrile is sourced from PubChem (CID 3014262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).