2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile

C19H17N — CID 25221722

IUPAC2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C#CCCCc2ccccc2)cc1
InChIInChI=1S/C19H17N/c20-16-15-19-13-11-18(12-14-19)10-6-2-5-9-17-7-3-1-4-8-17/h1,3-4,7-8,11-14H,2,5,9,15H2
InChIKeyUUBMIVOXLKYAQF-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.13
Rot. Bonds4

About 2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile

2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile (PubChem CID 25221722) has the molecular formula C19H17N and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile
PubChem CID25221722
Molecular FormulaC19H17N
Molecular Weight259.35 g/mol
Exact Mass259.14
IUPAC Name2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C#CCCCc2ccccc2)cc1
InChIInChI=1S/C19H17N/c20-16-15-19-13-11-18(12-14-19)10-6-2-5-9-17-7-3-1-4-8-17/h1,3-4,7-8,11-14H,2,5,9,15H2
InChIKeyUUBMIVOXLKYAQF-UHFFFAOYSA-N
XLogP4.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hept-1-ynylphenyl)acetonitrile
CID 25221721
3-(5-phenylpent-1-ynyl)thiophene
CID 152636776
4-(8-phenyloctyl)benzonitrile
CID 21257462
1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene
CID 22067216
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde
CID 22279937
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
pentane;2-phenylacetonitrile
CID 175401788
4-(3-cyanopropyl)benzonitrile
CID 83927462
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-hept-2-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 18940096
8-iodooct-4-ynylbenzene
CID 139920502

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile (CID 25221722) is 2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile is N#CCc1ccc(C#CCCCc2ccccc2)cc1.
What is the InChIKey of 2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile?
The InChIKey is UUBMIVOXLKYAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N/c20-16-15-19-13-11-18(12-14-19)10-6-2-5-9-17-7-3-1-4-8-17/h1,3-4,7-8,11-14H,2,5,9,15H2.
What are the key properties of 2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile?
2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile has a molecular weight of 259.35 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile is sourced from PubChem (CID 25221722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).