3,4-diaminocyclohexane-1,2-dicarbonitrile

C8H12N4 — CID 70595817

IUPAC3,4-diaminocyclohexane-1,2-dicarbonitrile
SMILESN#CC1CCC(N)C(N)C1C#N
InChIInChI=1S/C8H12N4/c9-3-5-1-2-7(11)8(12)6(5)4-10/h5-8H,1-2,11-12H2
InChIKeyHUEGWOQZRRCFDY-UHFFFAOYSA-N
MW164.21 g/mol
LogP-0.29
Rot. Bonds

About 3,4-diaminocyclohexane-1,2-dicarbonitrile

3,4-diaminocyclohexane-1,2-dicarbonitrile (PubChem CID 70595817) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 3,4-diaminocyclohexane-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4-diaminocyclohexane-1,2-dicarbonitrile
PubChem CID70595817
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name3,4-diaminocyclohexane-1,2-dicarbonitrile
SMILESN#CC1CCC(N)C(N)C1C#N
InChIInChI=1S/C8H12N4/c9-3-5-1-2-7(11)8(12)6(5)4-10/h5-8H,1-2,11-12H2
InChIKeyHUEGWOQZRRCFDY-UHFFFAOYSA-N
XLogP-0.29
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-diaminocyclohexane-1,2-dicarbonitrile?
The IUPAC name of 3,4-diaminocyclohexane-1,2-dicarbonitrile (CID 70595817) is 3,4-diaminocyclohexane-1,2-dicarbonitrile.
What is the SMILES notation for 3,4-diaminocyclohexane-1,2-dicarbonitrile?
The canonical SMILES for 3,4-diaminocyclohexane-1,2-dicarbonitrile is N#CC1CCC(N)C(N)C1C#N.
What is the InChIKey of 3,4-diaminocyclohexane-1,2-dicarbonitrile?
The InChIKey is HUEGWOQZRRCFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c9-3-5-1-2-7(11)8(12)6(5)4-10/h5-8H,1-2,11-12H2.
What are the key properties of 3,4-diaminocyclohexane-1,2-dicarbonitrile?
3,4-diaminocyclohexane-1,2-dicarbonitrile has a molecular weight of 164.21 g/mol, XLogP of -0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminocyclohexane-1,2-dicarbonitrile is sourced from PubChem (CID 70595817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).