4-(2-phenylethoxy)benzene-1,2-dicarbonitrile

C16H12N2O — CID 57340728

IUPAC4-(2-phenylethoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OCCc2ccccc2)cc1C#N
InChIInChI=1S/C16H12N2O/c17-11-14-6-7-16(10-15(14)12-18)19-9-8-13-4-2-1-3-5-13/h1-7,10H,8-9H2
InChIKeyVXCBZZRQTKCOPI-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.05
Rot. Bonds4

About 4-(2-phenylethoxy)benzene-1,2-dicarbonitrile

4-(2-phenylethoxy)benzene-1,2-dicarbonitrile (PubChem CID 57340728) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(2-phenylethoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-phenylethoxy)benzene-1,2-dicarbonitrile
PubChem CID57340728
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name4-(2-phenylethoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OCCc2ccccc2)cc1C#N
InChIInChI=1S/C16H12N2O/c17-11-14-6-7-16(10-15(14)12-18)19-9-8-13-4-2-1-3-5-13/h1-7,10H,8-9H2
InChIKeyVXCBZZRQTKCOPI-UHFFFAOYSA-N
XLogP3.05
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 44591583
2-Ethoxynaphthalene
CID 7129
2-(2-Methylpropoxy)naphthalene
CID 16582
4-Benzyloxybenzonitrile
CID 561371
AN-2898
CID 24806574
Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-, (alphaS)-
CID 93218
Benzyl 2-naphthyl ether
CID 123080
4'-(Pentyloxy)(1,1'-biphenyl)-4-carbonitrile
CID 104171
(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
CID 104172
(1,1'-Biphenyl)-4-carbonitrile, 4'-propoxy-
CID 104291
(1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-
CID 104292
[1,1'-Biphenyl]-4-carbonitrile, 4'-methoxy-
CID 93892

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-phenylethoxy)benzene-1,2-dicarbonitrile (CID 57340728) is 4-(2-phenylethoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-phenylethoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-phenylethoxy)benzene-1,2-dicarbonitrile is N#Cc1ccc(OCCc2ccccc2)cc1C#N.
What is the InChIKey of 4-(2-phenylethoxy)benzene-1,2-dicarbonitrile?
The InChIKey is VXCBZZRQTKCOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c17-11-14-6-7-16(10-15(14)12-18)19-9-8-13-4-2-1-3-5-13/h1-7,10H,8-9H2.
What are the key properties of 4-(2-phenylethoxy)benzene-1,2-dicarbonitrile?
4-(2-phenylethoxy)benzene-1,2-dicarbonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 57340728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).