butane-1,1,2,2-tetracarbonitrile

C8H6N4 — CID 13148942

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

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

butane-1,1,2,2-tetracarbonitrile (PubChem CID 13148942) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is butane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Namebutane-1,1,2,2-tetracarbonitrile
PubChem CID13148942
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Namebutane-1,1,2,2-tetracarbonitrile
SMILESCCC(C#N)(C#N)C(C#N)C#N
InChIInChI=1S/C8H6N4/c1-2-8(5-11,6-12)7(3-9)4-10/h7H,2H2,1H3
InChIKeyYZZJICFWMDWPPX-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane-1,1,2,2-tetracarbonitrile?
The IUPAC name of butane-1,1,2,2-tetracarbonitrile (CID 13148942) is butane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for butane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for butane-1,1,2,2-tetracarbonitrile is CCC(C#N)(C#N)C(C#N)C#N.
What is the InChIKey of butane-1,1,2,2-tetracarbonitrile?
The InChIKey is YZZJICFWMDWPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c1-2-8(5-11,6-12)7(3-9)4-10/h7H,2H2,1H3.
What are the key properties of butane-1,1,2,2-tetracarbonitrile?
butane-1,1,2,2-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-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 13148942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).