1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile

C18H23NO — CID 116921532

IUPAC1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)C1(C#N)CCC1
InChIInChI=1S/C18H23NO/c1-12-9-14(17(3,4)5)10-13(2)15(12)16(20)18(11-19)7-6-8-18/h9-10H,6-8H2,1-5H3
InChIKeyGRSIPPWNMZFQBG-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.48
Rot. Bonds2

About 1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile

1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile (PubChem CID 116921532) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile
PubChem CID116921532
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)C1(C#N)CCC1
InChIInChI=1S/C18H23NO/c1-12-9-14(17(3,4)5)10-13(2)15(12)16(20)18(11-19)7-6-8-18/h9-10H,6-8H2,1-5H3
InChIKeyGRSIPPWNMZFQBG-UHFFFAOYSA-N
XLogP4.48
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile (CID 116921532) is 1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile is Cc1cc(C(C)(C)C)cc(C)c1C(=O)C1(C#N)CCC1.
What is the InChIKey of 1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile?
The InChIKey is GRSIPPWNMZFQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-12-9-14(17(3,4)5)10-13(2)15(12)16(20)18(11-19)7-6-8-18/h9-10H,6-8H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile?
1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile has a molecular weight of 269.39 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 116921532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).