3-methyl-5-(propan-2-yloxymethyl)benzonitrile

C12H15NO — CID 159553333

IUPAC3-methyl-5-(propan-2-yloxymethyl)benzonitrile
SMILESCc1cc(C#N)cc(COC(C)C)c1
InChIInChI=1S/C12H15NO/c1-9(2)14-8-12-5-10(3)4-11(6-12)7-13/h4-6,9H,8H2,1-3H3
InChIKeyLNLVHOLUBIYKJP-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.79
Rot. Bonds3

About 3-methyl-5-(propan-2-yloxymethyl)benzonitrile

3-methyl-5-(propan-2-yloxymethyl)benzonitrile (PubChem CID 159553333) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-methyl-5-(propan-2-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-5-(propan-2-yloxymethyl)benzonitrile
PubChem CID159553333
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-methyl-5-(propan-2-yloxymethyl)benzonitrile
SMILESCc1cc(C#N)cc(COC(C)C)c1
InChIInChI=1S/C12H15NO/c1-9(2)14-8-12-5-10(3)4-11(6-12)7-13/h4-6,9H,8H2,1-3H3
InChIKeyLNLVHOLUBIYKJP-UHFFFAOYSA-N
XLogP2.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(propan-2-yloxymethyl)benzonitrile?
The IUPAC name of 3-methyl-5-(propan-2-yloxymethyl)benzonitrile (CID 159553333) is 3-methyl-5-(propan-2-yloxymethyl)benzonitrile.
What is the SMILES notation for 3-methyl-5-(propan-2-yloxymethyl)benzonitrile?
The canonical SMILES for 3-methyl-5-(propan-2-yloxymethyl)benzonitrile is Cc1cc(C#N)cc(COC(C)C)c1.
What is the InChIKey of 3-methyl-5-(propan-2-yloxymethyl)benzonitrile?
The InChIKey is LNLVHOLUBIYKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9(2)14-8-12-5-10(3)4-11(6-12)7-13/h4-6,9H,8H2,1-3H3.
What are the key properties of 3-methyl-5-(propan-2-yloxymethyl)benzonitrile?
3-methyl-5-(propan-2-yloxymethyl)benzonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(propan-2-yloxymethyl)benzonitrile is sourced from PubChem (CID 159553333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).