1,6-diaminopentalene-2,5-dicarbonitrile

C10H6N4 — CID 172543726

IUPAC1,6-diaminopentalene-2,5-dicarbonitrile
SMILESN#CC1=CC2=CC(C#N)=C(N)C2=C1N
InChIInChI=1S/C10H6N4/c11-3-6-1-5-2-7(4-12)10(14)8(5)9(6)13/h1-2H,13-14H2
InChIKeyRQJITJDXFMYDRF-UHFFFAOYSA-N
MW182.19 g/mol
LogP0.34
Rot. Bonds

About 1,6-diaminopentalene-2,5-dicarbonitrile

1,6-diaminopentalene-2,5-dicarbonitrile (PubChem CID 172543726) has the molecular formula C10H6N4 and a molecular weight of 182.19 g/mol. Its IUPAC name is 1,6-diaminopentalene-2,5-dicarbonitrile.

Molecular Properties

Compound Name1,6-diaminopentalene-2,5-dicarbonitrile
PubChem CID172543726
Molecular FormulaC10H6N4
Molecular Weight182.19 g/mol
Exact Mass182.06
IUPAC Name1,6-diaminopentalene-2,5-dicarbonitrile
SMILESN#CC1=CC2=CC(C#N)=C(N)C2=C1N
InChIInChI=1S/C10H6N4/c11-3-6-1-5-2-7(4-12)10(14)8(5)9(6)13/h1-2H,13-14H2
InChIKeyRQJITJDXFMYDRF-UHFFFAOYSA-N
XLogP0.34
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.19
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,6-diaminopentalene-2,5-dicarbonitrile?
The IUPAC name of 1,6-diaminopentalene-2,5-dicarbonitrile (CID 172543726) is 1,6-diaminopentalene-2,5-dicarbonitrile.
What is the SMILES notation for 1,6-diaminopentalene-2,5-dicarbonitrile?
The canonical SMILES for 1,6-diaminopentalene-2,5-dicarbonitrile is N#CC1=CC2=CC(C#N)=C(N)C2=C1N.
What is the InChIKey of 1,6-diaminopentalene-2,5-dicarbonitrile?
The InChIKey is RQJITJDXFMYDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4/c11-3-6-1-5-2-7(4-12)10(14)8(5)9(6)13/h1-2H,13-14H2.
What are the key properties of 1,6-diaminopentalene-2,5-dicarbonitrile?
1,6-diaminopentalene-2,5-dicarbonitrile has a molecular weight of 182.19 g/mol, XLogP of 0.34, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diaminopentalene-2,5-dicarbonitrile is sourced from PubChem (CID 172543726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).