2-(3-formylphenyl)-4-methylbenzonitrile

C15H11NO — CID 172915428

IUPAC2-(3-formylphenyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(-c2cccc(C=O)c2)c1
InChIInChI=1S/C15H11NO/c1-11-5-6-14(9-16)15(7-11)13-4-2-3-12(8-13)10-17/h2-8,10H,1H3
InChIKeyHNBSMMBXXKCIRZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP3.35
Rot. Bonds2

About 2-(3-formylphenyl)-4-methylbenzonitrile

2-(3-formylphenyl)-4-methylbenzonitrile (PubChem CID 172915428) has the molecular formula C15H11NO and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(3-formylphenyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-formylphenyl)-4-methylbenzonitrile
PubChem CID172915428
Molecular FormulaC15H11NO
Molecular Weight221.26 g/mol
Exact Mass221.08
IUPAC Name2-(3-formylphenyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(-c2cccc(C=O)c2)c1
InChIInChI=1S/C15H11NO/c1-11-5-6-14(9-16)15(7-11)13-4-2-3-12(8-13)10-17/h2-8,10H,1H3
InChIKeyHNBSMMBXXKCIRZ-UHFFFAOYSA-N
XLogP3.35
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxy-5-methylphenyl)benzaldehyde
CID 82039069
4-methyl-2-(3-methylsulfonylphenyl)benzonitrile
CID 172915425
4-methyl-2-(3-propan-2-ylphenyl)benzonitrile
CID 175665531
4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile
CID 142551799
4-methyl-2-(4-phosphorosophenyl)benzonitrile
CID 157224244
3-(2,3,4,5-tetramethylphenyl)benzaldehyde
CID 87595803
2-(2,5-dimethylphenoxy)-5-formylbenzonitrile
CID 114063341
4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile
CID 130445412
2-(3-formylphenyl)benzaldehyde
CID 57186210
2-(2-fluoro-5-methylphenyl)-4-methylbenzonitrile
CID 172915416
3-(3-amino-5-methylphenyl)benzaldehyde
CID 165490031
3-[2-(dimethylamino)phenyl]benzaldehyde
CID 82107320

Frequently Asked Questions

What is the IUPAC name of 2-(3-formylphenyl)-4-methylbenzonitrile?
The IUPAC name of 2-(3-formylphenyl)-4-methylbenzonitrile (CID 172915428) is 2-(3-formylphenyl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(3-formylphenyl)-4-methylbenzonitrile?
The canonical SMILES for 2-(3-formylphenyl)-4-methylbenzonitrile is Cc1ccc(C#N)c(-c2cccc(C=O)c2)c1.
What is the InChIKey of 2-(3-formylphenyl)-4-methylbenzonitrile?
The InChIKey is HNBSMMBXXKCIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO/c1-11-5-6-14(9-16)15(7-11)13-4-2-3-12(8-13)10-17/h2-8,10H,1H3.
What are the key properties of 2-(3-formylphenyl)-4-methylbenzonitrile?
2-(3-formylphenyl)-4-methylbenzonitrile has a molecular weight of 221.26 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formylphenyl)-4-methylbenzonitrile is sourced from PubChem (CID 172915428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).