2-(2,5-dimethylphenoxy)-5-formylbenzonitrile

C16H13NO2 — CID 114063341

IUPAC2-(2,5-dimethylphenoxy)-5-formylbenzonitrile
SMILESCc1ccc(C)c(Oc2ccc(C=O)cc2C#N)c1
InChIInChI=1S/C16H13NO2/c1-11-3-4-12(2)16(7-11)19-15-6-5-13(10-18)8-14(15)9-17/h3-8,10H,1-2H3
InChIKeyMPBUQUDAKFYMOL-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.78
Rot. Bonds3

About 2-(2,5-dimethylphenoxy)-5-formylbenzonitrile

2-(2,5-dimethylphenoxy)-5-formylbenzonitrile (PubChem CID 114063341) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-5-formylbenzonitrile.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-5-formylbenzonitrile
PubChem CID114063341
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name2-(2,5-dimethylphenoxy)-5-formylbenzonitrile
SMILESCc1ccc(C)c(Oc2ccc(C=O)cc2C#N)c1
InChIInChI=1S/C16H13NO2/c1-11-3-4-12(2)16(7-11)19-15-6-5-13(10-18)8-14(15)9-17/h3-8,10H,1-2H3
InChIKeyMPBUQUDAKFYMOL-UHFFFAOYSA-N
XLogP3.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenoxy)-4-methylbenzaldehyde
CID 105405428
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane
CID 145267272
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile
CID 105405600
2-(4-bromophenoxy)-5-formylbenzonitrile
CID 114063339
4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2264220
5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile
CID 86724189
2-(5-bromo-2-fluorophenoxy)-5-formylbenzonitrile
CID 114063362
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 16762075
3-chloro-4-(2-chloro-5-methylphenoxy)benzaldehyde
CID 81152103

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-5-formylbenzonitrile?
The IUPAC name of 2-(2,5-dimethylphenoxy)-5-formylbenzonitrile (CID 114063341) is 2-(2,5-dimethylphenoxy)-5-formylbenzonitrile.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-5-formylbenzonitrile?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-5-formylbenzonitrile is Cc1ccc(C)c(Oc2ccc(C=O)cc2C#N)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-5-formylbenzonitrile?
The InChIKey is MPBUQUDAKFYMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-11-3-4-12(2)16(7-11)19-15-6-5-13(10-18)8-14(15)9-17/h3-8,10H,1-2H3.
What are the key properties of 2-(2,5-dimethylphenoxy)-5-formylbenzonitrile?
2-(2,5-dimethylphenoxy)-5-formylbenzonitrile has a molecular weight of 251.28 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-5-formylbenzonitrile is sourced from PubChem (CID 114063341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).