6-(cyanomethyl)-2-formyl-3-methylbenzonitrile

C11H8N2O — CID 171017153

IUPAC6-(cyanomethyl)-2-formyl-3-methylbenzonitrile
SMILESCc1ccc(CC#N)c(C#N)c1C=O
InChIInChI=1S/C11H8N2O/c1-8-2-3-9(4-5-12)10(6-13)11(8)7-14/h2-3,7H,4H2,1H3
InChIKeyQGOAFFCLUJEOAD-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.75
Rot. Bonds2

About 6-(cyanomethyl)-2-formyl-3-methylbenzonitrile

6-(cyanomethyl)-2-formyl-3-methylbenzonitrile (PubChem CID 171017153) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 6-(cyanomethyl)-2-formyl-3-methylbenzonitrile.

Molecular Properties

Compound Name6-(cyanomethyl)-2-formyl-3-methylbenzonitrile
PubChem CID171017153
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name6-(cyanomethyl)-2-formyl-3-methylbenzonitrile
SMILESCc1ccc(CC#N)c(C#N)c1C=O
InChIInChI=1S/C11H8N2O/c1-8-2-3-9(4-5-12)10(6-13)11(8)7-14/h2-3,7H,4H2,1H3
InChIKeyQGOAFFCLUJEOAD-UHFFFAOYSA-N
XLogP1.75
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.75
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

ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
4-(cyanomethyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171031216
4-(cyanomethyl)-2-formyl-5-methylbenzonitrile
CID 171018460
3-(cyanomethyl)-4-methylbenzenesulfonic acid
CID 87317914
4-(cyanomethyl)-2-formyl-6-methylbenzonitrile
CID 171018394
6-(cyanomethyl)-2,3-difluorobenzonitrile
CID 119021855
2-(2-bromo-3-fluoro-4-methylphenyl)acetonitrile
CID 84792026
2-(3-hydroxy-2,4-dimethylphenyl)acetonitrile
CID 117276124
2-formyl-3,4-dimethylbenzonitrile
CID 89039539
2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile
CID 171022535
2-(difluoromethyl)-4-formyl-5-methylpyridine-3-carbonitrile
CID 130078361
2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile
CID 20510505

Frequently Asked Questions

What is the IUPAC name of 6-(cyanomethyl)-2-formyl-3-methylbenzonitrile?
The IUPAC name of 6-(cyanomethyl)-2-formyl-3-methylbenzonitrile (CID 171017153) is 6-(cyanomethyl)-2-formyl-3-methylbenzonitrile.
What is the SMILES notation for 6-(cyanomethyl)-2-formyl-3-methylbenzonitrile?
The canonical SMILES for 6-(cyanomethyl)-2-formyl-3-methylbenzonitrile is Cc1ccc(CC#N)c(C#N)c1C=O.
What is the InChIKey of 6-(cyanomethyl)-2-formyl-3-methylbenzonitrile?
The InChIKey is QGOAFFCLUJEOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c1-8-2-3-9(4-5-12)10(6-13)11(8)7-14/h2-3,7H,4H2,1H3.
What are the key properties of 6-(cyanomethyl)-2-formyl-3-methylbenzonitrile?
6-(cyanomethyl)-2-formyl-3-methylbenzonitrile has a molecular weight of 184.20 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyanomethyl)-2-formyl-3-methylbenzonitrile is sourced from PubChem (CID 171017153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).