4-tert-butyl-2,6-dimethylbenzoyl cyanide

C14H17NO — CID 116918980

IUPAC4-tert-butyl-2,6-dimethylbenzoyl cyanide
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)C#N
InChIInChI=1S/C14H17NO/c1-9-6-11(14(3,4)5)7-10(2)13(9)12(16)8-15/h6-7H,1-5H3
InChIKeyOIXMNGNVPGFJIO-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.31
Rot. Bonds1

About 4-tert-butyl-2,6-dimethylbenzoyl cyanide

4-tert-butyl-2,6-dimethylbenzoyl cyanide (PubChem CID 116918980) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-tert-butyl-2,6-dimethylbenzoyl cyanide.

Molecular Properties

Compound Name4-tert-butyl-2,6-dimethylbenzoyl cyanide
PubChem CID116918980
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name4-tert-butyl-2,6-dimethylbenzoyl cyanide
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)C#N
InChIInChI=1S/C14H17NO/c1-9-6-11(14(3,4)5)7-10(2)13(9)12(16)8-15/h6-7H,1-5H3
InChIKeyOIXMNGNVPGFJIO-UHFFFAOYSA-N
XLogP3.31
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2,6-dimethylbenzoyl cyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide
CID 82478635
1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile
CID 116921532
2-amino-1-(4-tert-butyl-2,6-dimethylphenyl)ethanone
CID 10082173
1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone
CID 116830113
N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide
CID 115171897
4-tert-butyl-N-(3-hydroxypropyl)-2,6-dimethylbenzamide
CID 96666562
1-(4-tert-butyl-2,6-dimethylphenyl)-3-methyl-2-phosphanylbutan-1-one
CID 174463873
(4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone
CID 116826456
1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
CID 114978604
4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid
CID 169285899
(4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone
CID 18514788
3-tert-butyl-5-cyanobenzoic acid
CID 24729629

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-dimethylbenzoyl cyanide?
The IUPAC name of 4-tert-butyl-2,6-dimethylbenzoyl cyanide (CID 116918980) is 4-tert-butyl-2,6-dimethylbenzoyl cyanide.
What is the SMILES notation for 4-tert-butyl-2,6-dimethylbenzoyl cyanide?
The canonical SMILES for 4-tert-butyl-2,6-dimethylbenzoyl cyanide is Cc1cc(C(C)(C)C)cc(C)c1C(=O)C#N.
What is the InChIKey of 4-tert-butyl-2,6-dimethylbenzoyl cyanide?
The InChIKey is OIXMNGNVPGFJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-9-6-11(14(3,4)5)7-10(2)13(9)12(16)8-15/h6-7H,1-5H3.
What are the key properties of 4-tert-butyl-2,6-dimethylbenzoyl cyanide?
4-tert-butyl-2,6-dimethylbenzoyl cyanide has a molecular weight of 215.30 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-dimethylbenzoyl cyanide is sourced from PubChem (CID 116918980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).