2-(hydroxymethyl)-4-methylpentanenitrile

C7H13NO — CID 11137175

IUPAC2-(hydroxymethyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)CO
InChIInChI=1S/C7H13NO/c1-6(2)3-7(4-8)5-9/h6-7,9H,3,5H2,1-2H3
InChIKeyXJRRBCBGHZJOTK-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.16
Rot. Bonds3

About 2-(hydroxymethyl)-4-methylpentanenitrile

2-(hydroxymethyl)-4-methylpentanenitrile (PubChem CID 11137175) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-methylpentanenitrile
PubChem CID11137175
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-(hydroxymethyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)CO
InChIInChI=1S/C7H13NO/c1-6(2)3-7(4-8)5-9/h6-7,9H,3,5H2,1-2H3
InChIKeyXJRRBCBGHZJOTK-UHFFFAOYSA-N
XLogP1.16
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-methylpentanenitrile?
The IUPAC name of 2-(hydroxymethyl)-4-methylpentanenitrile (CID 11137175) is 2-(hydroxymethyl)-4-methylpentanenitrile.
What is the SMILES notation for 2-(hydroxymethyl)-4-methylpentanenitrile?
The canonical SMILES for 2-(hydroxymethyl)-4-methylpentanenitrile is CC(C)CC(C#N)CO.
What is the InChIKey of 2-(hydroxymethyl)-4-methylpentanenitrile?
The InChIKey is XJRRBCBGHZJOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-6(2)3-7(4-8)5-9/h6-7,9H,3,5H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-4-methylpentanenitrile?
2-(hydroxymethyl)-4-methylpentanenitrile has a molecular weight of 127.19 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-methylpentanenitrile is sourced from PubChem (CID 11137175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).