2-ethynyl-3-(2-methoxyphenyl)benzonitrile

C16H11NO — CID 87527012

IUPAC2-ethynyl-3-(2-methoxyphenyl)benzonitrile
SMILESC#Cc1c(C#N)cccc1-c1ccccc1OC
InChIInChI=1S/C16H11NO/c1-3-13-12(11-17)7-6-9-14(13)15-8-4-5-10-16(15)18-2/h1,4-10H,2H3
InChIKeyDNLFTXFOHVMSOX-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.22
Rot. Bonds2

About 2-ethynyl-3-(2-methoxyphenyl)benzonitrile

2-ethynyl-3-(2-methoxyphenyl)benzonitrile (PubChem CID 87527012) has the molecular formula C16H11NO and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-ethynyl-3-(2-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name2-ethynyl-3-(2-methoxyphenyl)benzonitrile
PubChem CID87527012
Molecular FormulaC16H11NO
Molecular Weight233.27 g/mol
Exact Mass233.08
IUPAC Name2-ethynyl-3-(2-methoxyphenyl)benzonitrile
SMILESC#Cc1c(C#N)cccc1-c1ccccc1OC
InChIInChI=1S/C16H11NO/c1-3-13-12(11-17)7-6-9-14(13)15-8-4-5-10-16(15)18-2/h1,4-10H,2H3
InChIKeyDNLFTXFOHVMSOX-UHFFFAOYSA-N
XLogP3.22
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.22
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

4,5-difluoro-2-(2-methoxyphenyl)benzonitrile
CID 172648926
2,3-diamino-6-(2-methoxyphenyl)benzonitrile
CID 25241803
4-(2-methoxyphenyl)benzene-1,2-dicarbonitrile
CID 15889206
2-(2-methoxy-4-methylphenyl)benzonitrile
CID 19389898
2-ethynyl-3-methylbenzonitrile
CID 173092424
3-[2-(2,3-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19922197
2-ethyl-3-methoxybenzonitrile
CID 91882343
2-amino-3-(2-methoxyphenoxy)benzonitrile
CID 104717142
4-(2-methoxyphenyl)-2,6-dimethylpyridine-3,5-dicarbonitrile
CID 3721414
8-[2-[2-(2,3-dimethoxyphenyl)-N-methylanilino]phenyl]naphthalene-1-carbonitrile
CID 122435484
6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile
CID 59218653
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-3-(2-methoxyphenyl)benzonitrile?
The IUPAC name of 2-ethynyl-3-(2-methoxyphenyl)benzonitrile (CID 87527012) is 2-ethynyl-3-(2-methoxyphenyl)benzonitrile.
What is the SMILES notation for 2-ethynyl-3-(2-methoxyphenyl)benzonitrile?
The canonical SMILES for 2-ethynyl-3-(2-methoxyphenyl)benzonitrile is C#Cc1c(C#N)cccc1-c1ccccc1OC.
What is the InChIKey of 2-ethynyl-3-(2-methoxyphenyl)benzonitrile?
The InChIKey is DNLFTXFOHVMSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO/c1-3-13-12(11-17)7-6-9-14(13)15-8-4-5-10-16(15)18-2/h1,4-10H,2H3.
What are the key properties of 2-ethynyl-3-(2-methoxyphenyl)benzonitrile?
2-ethynyl-3-(2-methoxyphenyl)benzonitrile has a molecular weight of 233.27 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-3-(2-methoxyphenyl)benzonitrile is sourced from PubChem (CID 87527012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).