3,4-diaminobutane-1,1,1,2-tetracarbonitrile

C8H8N6 — CID 21420545

IUPAC3,4-diaminobutane-1,1,1,2-tetracarbonitrile
SMILESN#CC(C(N)CN)C(C#N)(C#N)C#N
InChIInChI=1S/C8H8N6/c9-1-6(7(14)2-10)8(3-11,4-12)5-13/h6-7H,2,10,14H2
InChIKeyRLOLHQGGROASOU-UHFFFAOYSA-N
MW188.19 g/mol
LogP-1.03
Rot. Bonds3

About 3,4-diaminobutane-1,1,1,2-tetracarbonitrile

3,4-diaminobutane-1,1,1,2-tetracarbonitrile (PubChem CID 21420545) has the molecular formula C8H8N6 and a molecular weight of 188.19 g/mol. Its IUPAC name is 3,4-diaminobutane-1,1,1,2-tetracarbonitrile.

Molecular Properties

Compound Name3,4-diaminobutane-1,1,1,2-tetracarbonitrile
PubChem CID21420545
Molecular FormulaC8H8N6
Molecular Weight188.19 g/mol
Exact Mass188.08
IUPAC Name3,4-diaminobutane-1,1,1,2-tetracarbonitrile
SMILESN#CC(C(N)CN)C(C#N)(C#N)C#N
InChIInChI=1S/C8H8N6/c9-1-6(7(14)2-10)8(3-11,4-12)5-13/h6-7H,2,10,14H2
InChIKeyRLOLHQGGROASOU-UHFFFAOYSA-N
XLogP-1.03
TPSA147.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-diaminobutane-1,1,1,2-tetracarbonitrile?
The IUPAC name of 3,4-diaminobutane-1,1,1,2-tetracarbonitrile (CID 21420545) is 3,4-diaminobutane-1,1,1,2-tetracarbonitrile.
What is the SMILES notation for 3,4-diaminobutane-1,1,1,2-tetracarbonitrile?
The canonical SMILES for 3,4-diaminobutane-1,1,1,2-tetracarbonitrile is N#CC(C(N)CN)C(C#N)(C#N)C#N.
What is the InChIKey of 3,4-diaminobutane-1,1,1,2-tetracarbonitrile?
The InChIKey is RLOLHQGGROASOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6/c9-1-6(7(14)2-10)8(3-11,4-12)5-13/h6-7H,2,10,14H2.
What are the key properties of 3,4-diaminobutane-1,1,1,2-tetracarbonitrile?
3,4-diaminobutane-1,1,1,2-tetracarbonitrile has a molecular weight of 188.19 g/mol, XLogP of -1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminobutane-1,1,1,2-tetracarbonitrile is sourced from PubChem (CID 21420545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).