2-naphthalen-1-ylacetonitrile

C12H9N — CID 8596

IUPAC2-naphthalen-1-ylacetonitrile
SMILESN#CCc1cccc2ccccc12
InChIInChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2
InChIKeyOQRMWUNUKVUHQO-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.91
Rot. Bonds1

About 2-naphthalen-1-ylacetonitrile

2-naphthalen-1-ylacetonitrile (PubChem CID 8596) has the molecular formula C12H9N and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-naphthalen-1-ylacetonitrile.

Molecular Properties

Compound Name2-naphthalen-1-ylacetonitrile
PubChem CID8596
Molecular FormulaC12H9N
Molecular Weight167.21 g/mol
Exact Mass167.07
IUPAC Name2-naphthalen-1-ylacetonitrile
SMILESN#CCc1cccc2ccccc12
InChIInChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2
InChIKeyOQRMWUNUKVUHQO-UHFFFAOYSA-N
XLogP2.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-ylacetonitrile?
The IUPAC name of 2-naphthalen-1-ylacetonitrile (CID 8596) is 2-naphthalen-1-ylacetonitrile.
What is the SMILES notation for 2-naphthalen-1-ylacetonitrile?
The canonical SMILES for 2-naphthalen-1-ylacetonitrile is N#CCc1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-ylacetonitrile?
The InChIKey is OQRMWUNUKVUHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2.
What are the key properties of 2-naphthalen-1-ylacetonitrile?
2-naphthalen-1-ylacetonitrile has a molecular weight of 167.21 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-ylacetonitrile is sourced from PubChem (CID 8596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).