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

C11H8N2O — CID 171018394

IUPAC4-(cyanomethyl)-2-formyl-6-methylbenzonitrile
SMILESCc1cc(CC#N)cc(C=O)c1C#N
InChIInChI=1S/C11H8N2O/c1-8-4-9(2-3-12)5-10(7-14)11(8)6-13/h4-5,7H,2H2,1H3
InChIKeyHIRQCGJRDHFCQK-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.75
Rot. Bonds2

About 4-(cyanomethyl)-2-formyl-6-methylbenzonitrile

4-(cyanomethyl)-2-formyl-6-methylbenzonitrile (PubChem CID 171018394) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 4-(cyanomethyl)-2-formyl-6-methylbenzonitrile.

Molecular Properties

Compound Name4-(cyanomethyl)-2-formyl-6-methylbenzonitrile
PubChem CID171018394
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name4-(cyanomethyl)-2-formyl-6-methylbenzonitrile
SMILESCc1cc(CC#N)cc(C=O)c1C#N
InChIInChI=1S/C11H8N2O/c1-8-4-9(2-3-12)5-10(7-14)11(8)6-13/h4-5,7H,2H2,1H3
InChIKeyHIRQCGJRDHFCQK-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

2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
4-(cyanomethyl)-2-formyl-5-methylbenzonitrile
CID 171018460
ethane;2-(3-formyl-5-methylphenyl)acetonitrile
CID 144685496
6-(cyanomethyl)-2-formyl-3-methylbenzonitrile
CID 171017153
2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile
CID 171019978
2-(4-formyl-3-methoxyphenyl)acetonitrile
CID 21348723
2-formylazulene-1-carbonitrile
CID 12674013
2-(3-fluoro-4-methoxy-5-methylphenyl)acetonitrile
CID 84767810
methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate
CID 134634929
2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile
CID 84768635
2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile
CID 171007705
2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile
CID 171013781

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-2-formyl-6-methylbenzonitrile?
The IUPAC name of 4-(cyanomethyl)-2-formyl-6-methylbenzonitrile (CID 171018394) is 4-(cyanomethyl)-2-formyl-6-methylbenzonitrile.
What is the SMILES notation for 4-(cyanomethyl)-2-formyl-6-methylbenzonitrile?
The canonical SMILES for 4-(cyanomethyl)-2-formyl-6-methylbenzonitrile is Cc1cc(CC#N)cc(C=O)c1C#N.
What is the InChIKey of 4-(cyanomethyl)-2-formyl-6-methylbenzonitrile?
The InChIKey is HIRQCGJRDHFCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c1-8-4-9(2-3-12)5-10(7-14)11(8)6-13/h4-5,7H,2H2,1H3.
What are the key properties of 4-(cyanomethyl)-2-formyl-6-methylbenzonitrile?
4-(cyanomethyl)-2-formyl-6-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 4-(cyanomethyl)-2-formyl-6-methylbenzonitrile is sourced from PubChem (CID 171018394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).