pentane;2-phenylacetonitrile

C13H19N — CID 175401788

IUPACpentane;2-phenylacetonitrile
SMILESCCCCC.N#CCc1ccccc1
InChIInChI=1S/C8H7N.C5H12/c9-7-6-8-4-2-1-3-5-8;1-3-5-4-2/h1-5H,6H2;3-5H2,1-2H3
InChIKeyDFHIANPSDREKQA-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.95
Rot. Bonds3

About pentane;2-phenylacetonitrile

pentane;2-phenylacetonitrile (PubChem CID 175401788) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is pentane;2-phenylacetonitrile.

Molecular Properties

Compound Namepentane;2-phenylacetonitrile
PubChem CID175401788
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Namepentane;2-phenylacetonitrile
SMILESCCCCC.N#CCc1ccccc1
InChIInChI=1S/C8H7N.C5H12/c9-7-6-8-4-2-1-3-5-8;1-3-5-4-2/h1-5H,6H2;3-5H2,1-2H3
InChIKeyDFHIANPSDREKQA-UHFFFAOYSA-N
XLogP3.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of pentane;2-phenylacetonitrile?
The IUPAC name of pentane;2-phenylacetonitrile (CID 175401788) is pentane;2-phenylacetonitrile.
What is the SMILES notation for pentane;2-phenylacetonitrile?
The canonical SMILES for pentane;2-phenylacetonitrile is CCCCC.N#CCc1ccccc1.
What is the InChIKey of pentane;2-phenylacetonitrile?
The InChIKey is DFHIANPSDREKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C5H12/c9-7-6-8-4-2-1-3-5-8;1-3-5-4-2/h1-5H,6H2;3-5H2,1-2H3.
What are the key properties of pentane;2-phenylacetonitrile?
pentane;2-phenylacetonitrile has a molecular weight of 189.30 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;2-phenylacetonitrile is sourced from PubChem (CID 175401788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).