2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile

C17H23NO — CID 176984263

IUPAC2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
SMILESCc1c(C#N)ccc(OC2C(C)(C)CC2(C)C)c1C
InChIInChI=1S/C17H23NO/c1-11-12(2)14(8-7-13(11)9-18)19-15-16(3,4)10-17(15,5)6/h7-8,15H,10H2,1-6H3
InChIKeyWTBKKRYRSYNFAX-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.38
Rot. Bonds2

About 2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile

2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile (PubChem CID 176984263) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile.

Molecular Properties

Compound Name2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
PubChem CID176984263
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
SMILESCc1c(C#N)ccc(OC2C(C)(C)CC2(C)C)c1C
InChIInChI=1S/C17H23NO/c1-11-12(2)14(8-7-13(11)9-18)19-15-16(3,4)10-17(15,5)6/h7-8,15H,10H2,1-6H3
InChIKeyWTBKKRYRSYNFAX-UHFFFAOYSA-N
XLogP4.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
The IUPAC name of 2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile (CID 176984263) is 2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile.
What is the SMILES notation for 2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
The canonical SMILES for 2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile is Cc1c(C#N)ccc(OC2C(C)(C)CC2(C)C)c1C.
What is the InChIKey of 2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
The InChIKey is WTBKKRYRSYNFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-11-12(2)14(8-7-13(11)9-18)19-15-16(3,4)10-17(15,5)6/h7-8,15H,10H2,1-6H3.
What are the key properties of 2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile is sourced from PubChem (CID 176984263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).