2-(cyanomethyl)-2-methylbutanoic acid

C7H11NO2 — CID 142475959

IUPAC2-(cyanomethyl)-2-methylbutanoic acid
SMILESCCC(C)(CC#N)C(=O)O
InChIInChI=1S/C7H11NO2/c1-3-7(2,4-5-8)6(9)10/h3-4H2,1-2H3,(H,9,10)
InChIKeyIJCZZUOFEHIIQF-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.40
Rot. Bonds3

About 2-(cyanomethyl)-2-methylbutanoic acid

2-(cyanomethyl)-2-methylbutanoic acid (PubChem CID 142475959) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 2-(cyanomethyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(cyanomethyl)-2-methylbutanoic acid
PubChem CID142475959
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name2-(cyanomethyl)-2-methylbutanoic acid
SMILESCCC(C)(CC#N)C(=O)O
InChIInChI=1S/C7H11NO2/c1-3-7(2,4-5-8)6(9)10/h3-4H2,1-2H3,(H,9,10)
InChIKeyIJCZZUOFEHIIQF-UHFFFAOYSA-N
XLogP1.40
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-2-methylbutanoic acid?
The IUPAC name of 2-(cyanomethyl)-2-methylbutanoic acid (CID 142475959) is 2-(cyanomethyl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(cyanomethyl)-2-methylbutanoic acid?
The canonical SMILES for 2-(cyanomethyl)-2-methylbutanoic acid is CCC(C)(CC#N)C(=O)O.
What is the InChIKey of 2-(cyanomethyl)-2-methylbutanoic acid?
The InChIKey is IJCZZUOFEHIIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-7(2,4-5-8)6(9)10/h3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-(cyanomethyl)-2-methylbutanoic acid?
2-(cyanomethyl)-2-methylbutanoic acid has a molecular weight of 141.17 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-2-methylbutanoic acid is sourced from PubChem (CID 142475959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).