4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile

C16H12N2O2 — CID 103566752

IUPAC4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ccc(C#N)c(C)c2)c1
InChIInChI=1S/C16H12N2O2/c1-11-5-14(4-3-13(11)10-18)20-16-7-12(9-17)6-15(8-16)19-2/h3-8H,1-2H3
InChIKeyCPIVZHZSQGKZEV-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.54
Rot. Bonds3

About 4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile

4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile (PubChem CID 103566752) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile
PubChem CID103566752
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ccc(C#N)c(C)c2)c1
InChIInChI=1S/C16H12N2O2/c1-11-5-14(4-3-13(11)10-18)20-16-7-12(9-17)6-15(8-16)19-2/h3-8H,1-2H3
InChIKeyCPIVZHZSQGKZEV-UHFFFAOYSA-N
XLogP3.54
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
CID 81279568
3-(4-amino-3-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566398
4-(3-amino-4-methylphenoxy)-2-methylbenzonitrile
CID 114252551
4-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103566581
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372
3-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103567890
4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile
CID 81332260
3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile
CID 81278558
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile
CID 81278641
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
2-methyl-4-pyrimidin-2-yloxybenzonitrile
CID 70098326

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile?
The IUPAC name of 4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile (CID 103566752) is 4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile.
What is the SMILES notation for 4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile?
The canonical SMILES for 4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile is COc1cc(C#N)cc(Oc2ccc(C#N)c(C)c2)c1.
What is the InChIKey of 4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile?
The InChIKey is CPIVZHZSQGKZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-11-5-14(4-3-13(11)10-18)20-16-7-12(9-17)6-15(8-16)19-2/h3-8H,1-2H3.
What are the key properties of 4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile?
4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile has a molecular weight of 264.28 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile is sourced from PubChem (CID 103566752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).