3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile

C16H19NO2 — CID 116922243

IUPAC3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile
SMILESCc1ccc(C(C)(C)C)cc1C(=O)C1(C#N)COC1
InChIInChI=1S/C16H19NO2/c1-11-5-6-12(15(2,3)4)7-13(11)14(18)16(8-17)9-19-10-16/h5-7H,9-10H2,1-4H3
InChIKeySTBDBHCJSLPGPV-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.02
Rot. Bonds2

About 3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile

3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile (PubChem CID 116922243) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile
PubChem CID116922243
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile
SMILESCc1ccc(C(C)(C)C)cc1C(=O)C1(C#N)COC1
InChIInChI=1S/C16H19NO2/c1-11-5-6-12(15(2,3)4)7-13(11)14(18)16(8-17)9-19-10-16/h5-7H,9-10H2,1-4H3
InChIKeySTBDBHCJSLPGPV-UHFFFAOYSA-N
XLogP3.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile
CID 116922287
1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile
CID 116920810
1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile
CID 116921532
3-(2,4-dimethoxy-6-methylbenzoyl)oxetane-3-carbonitrile
CID 116922317
4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide
CID 82474476
3-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)oxetane-3-carbonitrile
CID 116922262
3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile
CID 116922296
1-cyano-N-(2,5-dimethylphenyl)cyclopentane-1-carboxamide
CID 51246024
1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile
CID 116920860
(5-tert-butyl-2-methylphenyl)-piperidin-4-ylmethanone
CID 82049671
N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide
CID 115171897
5-tert-butyl-2-methylbenzenecarbothioamide
CID 82077580

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile?
The IUPAC name of 3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile (CID 116922243) is 3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile is Cc1ccc(C(C)(C)C)cc1C(=O)C1(C#N)COC1.
What is the InChIKey of 3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile?
The InChIKey is STBDBHCJSLPGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11-5-6-12(15(2,3)4)7-13(11)14(18)16(8-17)9-19-10-16/h5-7H,9-10H2,1-4H3.
What are the key properties of 3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile?
3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile has a molecular weight of 257.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile is sourced from PubChem (CID 116922243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).