2-(hydroxymethyl)-2,5-dimethylhexanedinitrile

C9H14N2O — CID 102412006

IUPAC2-(hydroxymethyl)-2,5-dimethylhexanedinitrile
SMILESCC(C#N)CCC(C)(C#N)CO
InChIInChI=1S/C9H14N2O/c1-8(5-10)3-4-9(2,6-11)7-12/h8,12H,3-4,7H2,1-2H3
InChIKeyXHIRWUJIYLMDSA-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.45
Rot. Bonds4

About 2-(hydroxymethyl)-2,5-dimethylhexanedinitrile

2-(hydroxymethyl)-2,5-dimethylhexanedinitrile (PubChem CID 102412006) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2,5-dimethylhexanedinitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-2,5-dimethylhexanedinitrile
PubChem CID102412006
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-(hydroxymethyl)-2,5-dimethylhexanedinitrile
SMILESCC(C#N)CCC(C)(C#N)CO
InChIInChI=1S/C9H14N2O/c1-8(5-10)3-4-9(2,6-11)7-12/h8,12H,3-4,7H2,1-2H3
InChIKeyXHIRWUJIYLMDSA-UHFFFAOYSA-N
XLogP1.45
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-dimethyloctane-1,3,7-tricarbonitrile
CID 122418902
CID 20836044
CID 20836044
CID 21032517
CID 21032517
2,6-dimethylheptanedinitrile
CID 15584321
4-cyanopentanoic acid;2-methylpropan-2-ol
CID 161310964
2,5-dimethyl-2-propylheptanenitrile
CID 176966575
methane;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-tetracontamethyloctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarbonitrile
CID 123283380
(2S)-4-(tert-butyldiazenyl)-2-methylbutanenitrile
CID 174241232
(2S)-2-hydroxy-2,5-dimethylhexanenitrile
CID 71347470
2-methyl-5-sulfanylhexanenitrile
CID 123379431
(E)-5-ethenyl-2-methylhept-5-enenitrile
CID 154975720
4-cyanopentanethioic S-acid
CID 118621202

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2,5-dimethylhexanedinitrile?
The IUPAC name of 2-(hydroxymethyl)-2,5-dimethylhexanedinitrile (CID 102412006) is 2-(hydroxymethyl)-2,5-dimethylhexanedinitrile.
What is the SMILES notation for 2-(hydroxymethyl)-2,5-dimethylhexanedinitrile?
The canonical SMILES for 2-(hydroxymethyl)-2,5-dimethylhexanedinitrile is CC(C#N)CCC(C)(C#N)CO.
What is the InChIKey of 2-(hydroxymethyl)-2,5-dimethylhexanedinitrile?
The InChIKey is XHIRWUJIYLMDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-8(5-10)3-4-9(2,6-11)7-12/h8,12H,3-4,7H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2,5-dimethylhexanedinitrile?
2-(hydroxymethyl)-2,5-dimethylhexanedinitrile has a molecular weight of 166.22 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2,5-dimethylhexanedinitrile is sourced from PubChem (CID 102412006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).