2-(4-hept-1-ynylphenyl)acetonitrile

C15H17N — CID 25221721

IUPAC2-(4-hept-1-ynylphenyl)acetonitrile
SMILESCCCCCC#Cc1ccc(CC#N)cc1
InChIInChI=1S/C15H17N/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)12-13-16/h8-11H,2-5,12H2,1H3
InChIKeyQNZYDFFRMYDVNH-UHFFFAOYSA-N
MW211.31 g/mol
LogP3.68
Rot. Bonds4

About 2-(4-hept-1-ynylphenyl)acetonitrile

2-(4-hept-1-ynylphenyl)acetonitrile (PubChem CID 25221721) has the molecular formula C15H17N and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-(4-hept-1-ynylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-hept-1-ynylphenyl)acetonitrile
PubChem CID25221721
Molecular FormulaC15H17N
Molecular Weight211.31 g/mol
Exact Mass211.14
IUPAC Name2-(4-hept-1-ynylphenyl)acetonitrile
SMILESCCCCCC#Cc1ccc(CC#N)cc1
InChIInChI=1S/C15H17N/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)12-13-16/h8-11H,2-5,12H2,1H3
InChIKeyQNZYDFFRMYDVNH-UHFFFAOYSA-N
XLogP3.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 53.68
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

1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile
CID 25221722
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-hept-2-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 18940096
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
(4-hex-1-ynylphenyl)methanol
CID 101212882
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium
CID 102382278
trimethyl-[[3-[2-(4-oct-1-ynylphenyl)ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium
CID 102382277
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285

Frequently Asked Questions

What is the IUPAC name of 2-(4-hept-1-ynylphenyl)acetonitrile?
The IUPAC name of 2-(4-hept-1-ynylphenyl)acetonitrile (CID 25221721) is 2-(4-hept-1-ynylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-hept-1-ynylphenyl)acetonitrile?
The canonical SMILES for 2-(4-hept-1-ynylphenyl)acetonitrile is CCCCCC#Cc1ccc(CC#N)cc1.
What is the InChIKey of 2-(4-hept-1-ynylphenyl)acetonitrile?
The InChIKey is QNZYDFFRMYDVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)12-13-16/h8-11H,2-5,12H2,1H3.
What are the key properties of 2-(4-hept-1-ynylphenyl)acetonitrile?
2-(4-hept-1-ynylphenyl)acetonitrile has a molecular weight of 211.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hept-1-ynylphenyl)acetonitrile is sourced from PubChem (CID 25221721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).