3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile

C8H13NO — CID 11228843

IUPAC3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile
SMILESC=C(C#N)C(CO)C(C)C
InChIInChI=1S/C8H13NO/c1-6(2)8(5-10)7(3)4-9/h6,8,10H,3,5H2,1-2H3
InChIKeyOSTMVCJSWOWGFO-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.33
Rot. Bonds3

About 3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile

3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile (PubChem CID 11228843) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile
PubChem CID11228843
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile
SMILESC=C(C#N)C(CO)C(C)C
InChIInChI=1S/C8H13NO/c1-6(2)8(5-10)7(3)4-9/h6,8,10H,3,5H2,1-2H3
InChIKeyOSTMVCJSWOWGFO-UHFFFAOYSA-N
XLogP1.33
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile?
The IUPAC name of 3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile (CID 11228843) is 3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile.
What is the SMILES notation for 3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile?
The canonical SMILES for 3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile is C=C(C#N)C(CO)C(C)C.
What is the InChIKey of 3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile?
The InChIKey is OSTMVCJSWOWGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-6(2)8(5-10)7(3)4-9/h6,8,10H,3,5H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile?
3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile is sourced from PubChem (CID 11228843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).