2-pyren-2-ylacetonitrile

C18H11N — CID 2825910

IUPAC2-pyren-2-ylacetonitrile
SMILESN#CCc1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C18H11N/c19-9-8-12-10-15-6-4-13-2-1-3-14-5-7-16(11-12)18(15)17(13)14/h1-7,10-11H,8H2
InChIKeyAXTONQSVCXAXGI-UHFFFAOYSA-N
MW241.29 g/mol
LogP4.65
Rot. Bonds1

About 2-pyren-2-ylacetonitrile

2-pyren-2-ylacetonitrile (PubChem CID 2825910) has the molecular formula C18H11N and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-pyren-2-ylacetonitrile.

Molecular Properties

Compound Name2-pyren-2-ylacetonitrile
PubChem CID2825910
Molecular FormulaC18H11N
Molecular Weight241.29 g/mol
Exact Mass241.09
IUPAC Name2-pyren-2-ylacetonitrile
SMILESN#CCc1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C18H11N/c19-9-8-12-10-15-6-4-13-2-1-3-14-5-7-16(11-12)18(15)17(13)14/h1-7,10-11H,8H2
InChIKeyAXTONQSVCXAXGI-UHFFFAOYSA-N
XLogP4.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 54.65
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 2-pyren-2-ylacetonitrile?
The IUPAC name of 2-pyren-2-ylacetonitrile (CID 2825910) is 2-pyren-2-ylacetonitrile.
What is the SMILES notation for 2-pyren-2-ylacetonitrile?
The canonical SMILES for 2-pyren-2-ylacetonitrile is N#CCc1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 2-pyren-2-ylacetonitrile?
The InChIKey is AXTONQSVCXAXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N/c19-9-8-12-10-15-6-4-13-2-1-3-14-5-7-16(11-12)18(15)17(13)14/h1-7,10-11H,8H2.
What are the key properties of 2-pyren-2-ylacetonitrile?
2-pyren-2-ylacetonitrile has a molecular weight of 241.29 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyren-2-ylacetonitrile is sourced from PubChem (CID 2825910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).