4-oct-1-ynylbenzonitrile

C15H17N — CID 597797

IUPAC4-oct-1-ynylbenzonitrile
SMILESCCCCCCC#Cc1ccc(C#N)cc1
InChIInChI=1S/C15H17N/c1-2-3-4-5-6-7-8-14-9-11-15(13-16)12-10-14/h9-12H,2-6H2,1H3
InChIKeyNZAFXMNWVHJORA-UHFFFAOYSA-N
MW211.31 g/mol
LogP3.88
Rot. Bonds4

About 4-oct-1-ynylbenzonitrile

4-oct-1-ynylbenzonitrile (PubChem CID 597797) has the molecular formula C15H17N and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-oct-1-ynylbenzonitrile.

Molecular Properties

Compound Name4-oct-1-ynylbenzonitrile
PubChem CID597797
Molecular FormulaC15H17N
Molecular Weight211.31 g/mol
Exact Mass211.14
IUPAC Name4-oct-1-ynylbenzonitrile
SMILESCCCCCCC#Cc1ccc(C#N)cc1
InChIInChI=1S/C15H17N/c1-2-3-4-5-6-7-8-14-9-11-15(13-16)12-10-14/h9-12H,2-6H2,1H3
InChIKeyNZAFXMNWVHJORA-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of 4-oct-1-ynylbenzonitrile?
The IUPAC name of 4-oct-1-ynylbenzonitrile (CID 597797) is 4-oct-1-ynylbenzonitrile.
What is the SMILES notation for 4-oct-1-ynylbenzonitrile?
The canonical SMILES for 4-oct-1-ynylbenzonitrile is CCCCCCC#Cc1ccc(C#N)cc1.
What is the InChIKey of 4-oct-1-ynylbenzonitrile?
The InChIKey is NZAFXMNWVHJORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N/c1-2-3-4-5-6-7-8-14-9-11-15(13-16)12-10-14/h9-12H,2-6H2,1H3.
What are the key properties of 4-oct-1-ynylbenzonitrile?
4-oct-1-ynylbenzonitrile has a molecular weight of 211.31 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oct-1-ynylbenzonitrile is sourced from PubChem (CID 597797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).