2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile

C12H15NO — CID 54144613

IUPAC2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile
SMILESCc1cc(CO)cc(C(C)(C)C#N)c1
InChIInChI=1S/C12H15NO/c1-9-4-10(7-14)6-11(5-9)12(2,3)8-13/h4-6,14H,7H2,1-3H3
InChIKeyODLVQMZODWFIMZ-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.29
Rot. Bonds2

About 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile

2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile (PubChem CID 54144613) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile
PubChem CID54144613
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile
SMILESCc1cc(CO)cc(C(C)(C)C#N)c1
InChIInChI=1S/C12H15NO/c1-9-4-10(7-14)6-11(5-9)12(2,3)8-13/h4-6,14H,7H2,1-3H3
InChIKeyODLVQMZODWFIMZ-UHFFFAOYSA-N
XLogP2.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile (CID 54144613) is 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile is Cc1cc(CO)cc(C(C)(C)C#N)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile?
The InChIKey is ODLVQMZODWFIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-4-10(7-14)6-11(5-9)12(2,3)8-13/h4-6,14H,7H2,1-3H3.
What are the key properties of 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile?
2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 54144613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).