1,2,3-trimethylhexane-1,3,5-tricarbonitrile

C12H17N3 — CID 122418973

IUPAC1,2,3-trimethylhexane-1,3,5-tricarbonitrile
SMILESCC(C#N)CC(C)(C#N)C(C)C(C)C#N
InChIInChI=1S/C12H17N3/c1-9(6-13)5-12(4,8-15)11(3)10(2)7-14/h9-11H,5H2,1-4H3
InChIKeyJMYZXTKGJVAIME-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.86
Rot. Bonds4

About 1,2,3-trimethylhexane-1,3,5-tricarbonitrile

1,2,3-trimethylhexane-1,3,5-tricarbonitrile (PubChem CID 122418973) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1,2,3-trimethylhexane-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name1,2,3-trimethylhexane-1,3,5-tricarbonitrile
PubChem CID122418973
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name1,2,3-trimethylhexane-1,3,5-tricarbonitrile
SMILESCC(C#N)CC(C)(C#N)C(C)C(C)C#N
InChIInChI=1S/C12H17N3/c1-9(6-13)5-12(4,8-15)11(3)10(2)7-14/h9-11H,5H2,1-4H3
InChIKeyJMYZXTKGJVAIME-UHFFFAOYSA-N
XLogP2.86
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 21032517
CID 21032517
1,3-dimethyloctane-1,3,7-tricarbonitrile
CID 122418902
5-iodo-1,2-dimethylpentane-1,2,5-tricarbonitrile
CID 122448322
(2S)-4-hydroxy-2-methyl-2-propan-2-ylpentanenitrile
CID 130978536
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
(2R)-2,3,3-trimethylpent-4-enenitrile
CID 163689292
2,3,3-trimethylpentanedinitrile
CID 20521420
2,3,3,4,4-pentamethylpentanenitrile
CID 130181937
2,3,3,4,4-pentamethylhexanenitrile
CID 152991691
(2S,3R)-2,3-dimethyl-2,3-bis(2-methylpropyl)butanedinitrile
CID 119025800
2,2-dimethylbutanedinitrile;2-methylbutanedinitrile
CID 158955611
(2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile
CID 139038009

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethylhexane-1,3,5-tricarbonitrile?
The IUPAC name of 1,2,3-trimethylhexane-1,3,5-tricarbonitrile (CID 122418973) is 1,2,3-trimethylhexane-1,3,5-tricarbonitrile.
What is the SMILES notation for 1,2,3-trimethylhexane-1,3,5-tricarbonitrile?
The canonical SMILES for 1,2,3-trimethylhexane-1,3,5-tricarbonitrile is CC(C#N)CC(C)(C#N)C(C)C(C)C#N.
What is the InChIKey of 1,2,3-trimethylhexane-1,3,5-tricarbonitrile?
The InChIKey is JMYZXTKGJVAIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-9(6-13)5-12(4,8-15)11(3)10(2)7-14/h9-11H,5H2,1-4H3.
What are the key properties of 1,2,3-trimethylhexane-1,3,5-tricarbonitrile?
1,2,3-trimethylhexane-1,3,5-tricarbonitrile has a molecular weight of 203.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethylhexane-1,3,5-tricarbonitrile is sourced from PubChem (CID 122418973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).