3-[2-(3-cyanophenyl)ethynyl]benzonitrile

C16H8N2 — CID 12022275

IUPAC3-[2-(3-cyanophenyl)ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2cccc(C#N)c2)c1
InChIInChI=1S/C16H8N2/c17-11-15-5-1-3-13(9-15)7-8-14-4-2-6-16(10-14)12-18/h1-6,9-10H
InChIKeyRHDKVBOMRJVXKZ-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.83
Rot. Bonds

About 3-[2-(3-cyanophenyl)ethynyl]benzonitrile

3-[2-(3-cyanophenyl)ethynyl]benzonitrile (PubChem CID 12022275) has the molecular formula C16H8N2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[2-(3-cyanophenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-cyanophenyl)ethynyl]benzonitrile
PubChem CID12022275
Molecular FormulaC16H8N2
Molecular Weight228.25 g/mol
Exact Mass228.07
IUPAC Name3-[2-(3-cyanophenyl)ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2cccc(C#N)c2)c1
InChIInChI=1S/C16H8N2/c17-11-15-5-1-3-13(9-15)7-8-14-4-2-6-16(10-14)12-18/h1-6,9-10H
InChIKeyRHDKVBOMRJVXKZ-UHFFFAOYSA-N
XLogP2.83
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248
3-(2-trimethylsilylethynyl)benzonitrile
CID 22570318
3-(3-cyanophenyl)prop-2-ynoic acid
CID 63639915
3-hex-1-ynylbenzonitrile
CID 86099197
3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile
CID 70695479
3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile
CID 51039242
3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile
CID 11960675
3-fluorobenzonitrile;hydrochloride
CID 140590350
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
sodium;benzonitrile;hydroxide
CID 174884418
ethane;3-fluorobenzonitrile
CID 143604554
3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile
CID 88893060

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-cyanophenyl)ethynyl]benzonitrile?
The IUPAC name of 3-[2-(3-cyanophenyl)ethynyl]benzonitrile (CID 12022275) is 3-[2-(3-cyanophenyl)ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-(3-cyanophenyl)ethynyl]benzonitrile?
The canonical SMILES for 3-[2-(3-cyanophenyl)ethynyl]benzonitrile is N#Cc1cccc(C#Cc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[2-(3-cyanophenyl)ethynyl]benzonitrile?
The InChIKey is RHDKVBOMRJVXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2/c17-11-15-5-1-3-13(9-15)7-8-14-4-2-6-16(10-14)12-18/h1-6,9-10H.
What are the key properties of 3-[2-(3-cyanophenyl)ethynyl]benzonitrile?
3-[2-(3-cyanophenyl)ethynyl]benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyanophenyl)ethynyl]benzonitrile is sourced from PubChem (CID 12022275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).