butane-1,1,1,2-tetracarbonitrile

C8H6N4 — CID 175145346

IUPACbutane-1,1,1,2-tetracarbonitrile
SMILESCCC(C#N)C(C#N)(C#N)C#N
InChIInChI=1S/C8H6N4/c1-2-7(3-9)8(4-10,5-11)6-12/h7H,2H2,1H3
InChIKeyJLBMNITZCKUKTQ-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.09
Rot. Bonds2

About butane-1,1,1,2-tetracarbonitrile

butane-1,1,1,2-tetracarbonitrile (PubChem CID 175145346) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is butane-1,1,1,2-tetracarbonitrile.

Molecular Properties

Compound Namebutane-1,1,1,2-tetracarbonitrile
PubChem CID175145346
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Namebutane-1,1,1,2-tetracarbonitrile
SMILESCCC(C#N)C(C#N)(C#N)C#N
InChIInChI=1S/C8H6N4/c1-2-7(3-9)8(4-10,5-11)6-12/h7H,2H2,1H3
InChIKeyJLBMNITZCKUKTQ-UHFFFAOYSA-N
XLogP1.09
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-3-hydroxy-3-propylhexanenitrile
CID 114867109
2-tert-butylbutanedinitrile
CID 12656168
2-ethyl-3-hydroxy-3-phenylbutanenitrile
CID 79129309
diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate
CID 102102771
3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile
CID 79130917
butane-1,1,2,2-tetracarbonitrile
CID 13148942
1-cyanopropyl(oxo)sulfanium
CID 174531591
2-selanylbutanenitrile
CID 175358380
2,2-dimethylbutanenitrile;ethane
CID 144998313
chloro-dicyano-ethylphosphanium
CID 87318845
sodium 2-methylbutanenitrile
CID 23346888
2-ethylpropane-1,1,3,3-tetracarbonitrile
CID 14615450

Frequently Asked Questions

What is the IUPAC name of butane-1,1,1,2-tetracarbonitrile?
The IUPAC name of butane-1,1,1,2-tetracarbonitrile (CID 175145346) is butane-1,1,1,2-tetracarbonitrile.
What is the SMILES notation for butane-1,1,1,2-tetracarbonitrile?
The canonical SMILES for butane-1,1,1,2-tetracarbonitrile is CCC(C#N)C(C#N)(C#N)C#N.
What is the InChIKey of butane-1,1,1,2-tetracarbonitrile?
The InChIKey is JLBMNITZCKUKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c1-2-7(3-9)8(4-10,5-11)6-12/h7H,2H2,1H3.
What are the key properties of butane-1,1,1,2-tetracarbonitrile?
butane-1,1,1,2-tetracarbonitrile has a molecular weight of 158.16 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1,1,2-tetracarbonitrile is sourced from PubChem (CID 175145346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).