5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile

C12H15NO — CID 107928120

IUPAC5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile
SMILESCc1ccc(OC(C)(C)C)c(C#N)c1
InChIInChI=1S/C12H15NO/c1-9-5-6-11(10(7-9)8-13)14-12(2,3)4/h5-7H,1-4H3
InChIKeyLWKJWSXHTMXKPZ-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.04
Rot. Bonds1

About 5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile

5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile (PubChem CID 107928120) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile
PubChem CID107928120
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile
SMILESCc1ccc(OC(C)(C)C)c(C#N)c1
InChIInChI=1S/C12H15NO/c1-9-5-6-11(10(7-9)8-13)14-12(2,3)4/h5-7H,1-4H3
InChIKeyLWKJWSXHTMXKPZ-UHFFFAOYSA-N
XLogP3.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 114891006
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
2-bromo-4-methyl-1-[(2-methylpropan-2-yl)oxy]benzene
CID 117058856
5-methyl-2-(3-methylphenoxy)benzonitrile
CID 107928086
5-methyl-2-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 107928229
4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile
CID 107928220
5-methyl-2-[2-(trifluoromethyl)phenoxy]benzonitrile
CID 107928062
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
CID 107931920
2-(4-fluoro-2-methylphenoxy)-5-methylbenzonitrile
CID 114017002
2-(3-bromo-5-fluorophenoxy)-5-methylbenzonitrile
CID 107928233
2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile
CID 63513427

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile?
The IUPAC name of 5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile (CID 107928120) is 5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile.
What is the SMILES notation for 5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile?
The canonical SMILES for 5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile is Cc1ccc(OC(C)(C)C)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile?
The InChIKey is LWKJWSXHTMXKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-5-6-11(10(7-9)8-13)14-12(2,3)4/h5-7H,1-4H3.
What are the key properties of 5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile?
5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile has a molecular weight of 189.26 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile is sourced from PubChem (CID 107928120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).