2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile

C12H17NO — CID 10511922

IUPAC2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile
SMILESCOC1=CC=C(C)C(C(C)(C)C#N)C1
InChIInChI=1S/C12H17NO/c1-9-5-6-10(14-4)7-11(9)12(2,3)8-13/h5-6,11H,7H2,1-4H3
InChIKeyJGMZAOBTBLBRQT-UHFFFAOYSA-N
MW191.27 g/mol
LogP3.03
Rot. Bonds2

About 2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile

2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile (PubChem CID 10511922) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile
PubChem CID10511922
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile
SMILESCOC1=CC=C(C)C(C(C)(C)C#N)C1
InChIInChI=1S/C12H17NO/c1-9-5-6-10(14-4)7-11(9)12(2,3)8-13/h5-6,11H,7H2,1-4H3
InChIKeyJGMZAOBTBLBRQT-UHFFFAOYSA-N
XLogP3.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile (CID 10511922) is 2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile is COC1=CC=C(C)C(C(C)(C)C#N)C1.
What is the InChIKey of 2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile?
The InChIKey is JGMZAOBTBLBRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-5-6-10(14-4)7-11(9)12(2,3)8-13/h5-6,11H,7H2,1-4H3.
What are the key properties of 2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile?
2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile has a molecular weight of 191.27 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methylcyclohexa-2,4-dien-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 10511922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).