3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile

C16H10N6 — CID 160880449

IUPAC3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N)cc1C#N.N#Cc1cccc(N)c1C#N
InChIInChI=1S/2C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10;9-4-6-2-1-3-8(11)7(6)5-10/h2*1-3H,11H2
InChIKeySMYORXHLHZKLGX-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.02
Rot. Bonds

About 3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile

3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile (PubChem CID 160880449) has the molecular formula C16H10N6 and a molecular weight of 286.30 g/mol. Its IUPAC name is 3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile
PubChem CID160880449
Molecular FormulaC16H10N6
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Name3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N)cc1C#N.N#Cc1cccc(N)c1C#N
InChIInChI=1S/2C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10;9-4-6-2-1-3-8(11)7(6)5-10/h2*1-3H,11H2
InChIKeySMYORXHLHZKLGX-UHFFFAOYSA-N
XLogP2.02
TPSA147.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile?
The IUPAC name of 3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile (CID 160880449) is 3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile is N#Cc1ccc(N)cc1C#N.N#Cc1cccc(N)c1C#N.
What is the InChIKey of 3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile?
The InChIKey is SMYORXHLHZKLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10;9-4-6-2-1-3-8(11)7(6)5-10/h2*1-3H,11H2.
What are the key properties of 3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile?
3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile has a molecular weight of 286.30 g/mol, XLogP of 2.02, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzene-1,2-dicarbonitrile;4-aminobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 160880449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).