2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile

C16H10N2O2 — CID 2806212

IUPAC2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile
SMILESCC(=O)c1ccc(Oc2c(C#N)cccc2C#N)cc1
InChIInChI=1S/C16H10N2O2/c1-11(19)12-5-7-15(8-6-12)20-16-13(9-17)3-2-4-14(16)10-18/h2-8H,1H3
InChIKeyNJPVUPKEVFIXSD-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.42
Rot. Bonds3

About 2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile

2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile (PubChem CID 2806212) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile
PubChem CID2806212
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile
SMILESCC(=O)c1ccc(Oc2c(C#N)cccc2C#N)cc1
InChIInChI=1S/C16H10N2O2/c1-11(19)12-5-7-15(8-6-12)20-16-13(9-17)3-2-4-14(16)10-18/h2-8H,1H3
InChIKeyNJPVUPKEVFIXSD-UHFFFAOYSA-N
XLogP3.42
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyano-6-methylphenoxy)benzamide
CID 107107475
2-(4-aminophenoxy)benzene-1,3-dicarbonitrile
CID 2805873
1-[4-(2,6-dicyanophenoxy)phenyl]-3-phenylurea
CID 2805877
3-(2,6-dicyanophenoxy)benzamide
CID 86818071
4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 962092
2-(4-acetylphenoxy)-3-methylbenzoic acid
CID 61395933
4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile
CID 71323118
4-acetyl-2-(3-chlorophenoxy)benzonitrile
CID 146268738
4-(2-cyanophenoxy)benzamide
CID 28825078
4-(4-acetylphenoxy)benzoic acid
CID 60723234
4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile
CID 79167595
(2-cyano-6-methylphenyl) acetate
CID 91679427

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile (CID 2806212) is 2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile is CC(=O)c1ccc(Oc2c(C#N)cccc2C#N)cc1.
What is the InChIKey of 2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile?
The InChIKey is NJPVUPKEVFIXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2/c1-11(19)12-5-7-15(8-6-12)20-16-13(9-17)3-2-4-14(16)10-18/h2-8H,1H3.
What are the key properties of 2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile?
2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile has a molecular weight of 262.27 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 2806212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).