octane-1,3,5,8-tetracarbonitrile

C12H14N4 — CID 154124005

IUPACoctane-1,3,5,8-tetracarbonitrile
SMILESN#CCCCC(C#N)CC(C#N)CCC#N
InChIInChI=1S/C12H14N4/c13-6-2-1-4-11(9-15)8-12(10-16)5-3-7-14/h11-12H,1-5,8H2
InChIKeyHUBNYZTUOUPCIY-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.65
Rot. Bonds7

About octane-1,3,5,8-tetracarbonitrile

octane-1,3,5,8-tetracarbonitrile (PubChem CID 154124005) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is octane-1,3,5,8-tetracarbonitrile.

Molecular Properties

Compound Nameoctane-1,3,5,8-tetracarbonitrile
PubChem CID154124005
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Nameoctane-1,3,5,8-tetracarbonitrile
SMILESN#CCCCC(C#N)CC(C#N)CCC#N
InChIInChI=1S/C12H14N4/c13-6-2-1-4-11(9-15)8-12(10-16)5-3-7-14/h11-12H,1-5,8H2
InChIKeyHUBNYZTUOUPCIY-UHFFFAOYSA-N
XLogP2.65
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecane-1,4,6,9,12-pentacarbonitrile
CID 170446642
dodecane-1,3,6,9,12-pentacarbonitrile
CID 170446647
(3S)-heptane-1,3,7-tricarbonitrile
CID 167132993
undecane-1,3,6,9,11-pentacarbonitrile
CID 170446650
2-butylheptanedinitrile
CID 175152726
henicosanedinitrile
CID 87345062
(2S)-2-hydroxypentanedinitrile
CID 98062050
2-isocyanohexanedinitrile
CID 162506040
7-(2-cyanoethyl)tridecanedinitrile
CID 122418945
3-cyanopropyl(triethyl)phosphanium
CID 132518200
4-methylheptanedinitrile
CID 12673956
2-ethylhept-6-ynenitrile
CID 25268245

Frequently Asked Questions

What is the IUPAC name of octane-1,3,5,8-tetracarbonitrile?
The IUPAC name of octane-1,3,5,8-tetracarbonitrile (CID 154124005) is octane-1,3,5,8-tetracarbonitrile.
What is the SMILES notation for octane-1,3,5,8-tetracarbonitrile?
The canonical SMILES for octane-1,3,5,8-tetracarbonitrile is N#CCCCC(C#N)CC(C#N)CCC#N.
What is the InChIKey of octane-1,3,5,8-tetracarbonitrile?
The InChIKey is HUBNYZTUOUPCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c13-6-2-1-4-11(9-15)8-12(10-16)5-3-7-14/h11-12H,1-5,8H2.
What are the key properties of octane-1,3,5,8-tetracarbonitrile?
octane-1,3,5,8-tetracarbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octane-1,3,5,8-tetracarbonitrile is sourced from PubChem (CID 154124005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).