4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile

C8Cl2N4O4 — CID 21466910

IUPAC4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c([N+](=O)[O-])c(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8Cl2N4O4/c9-5-6(10)8(14(17)18)4(2-12)3(1-11)7(5)13(15)16
InChIKeyHCKKWGKUQBYMSN-UHFFFAOYSA-N
MW287.02 g/mol
LogP2.55
Rot. Bonds2

About 4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile

4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile (PubChem CID 21466910) has the molecular formula C8Cl2N4O4 and a molecular weight of 287.02 g/mol. Its IUPAC name is 4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile
PubChem CID21466910
Molecular FormulaC8Cl2N4O4
Molecular Weight287.02 g/mol
Exact Mass285.93
IUPAC Name4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c([N+](=O)[O-])c(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8Cl2N4O4/c9-5-6(10)8(14(17)18)4(2-12)3(1-11)7(5)13(15)16
InChIKeyHCKKWGKUQBYMSN-UHFFFAOYSA-N
XLogP2.55
TPSA133.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.02
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile (CID 21466910) is 4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile is N#Cc1c(C#N)c([N+](=O)[O-])c(Cl)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile?
The InChIKey is HCKKWGKUQBYMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Cl2N4O4/c9-5-6(10)8(14(17)18)4(2-12)3(1-11)7(5)13(15)16.
What are the key properties of 4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile?
4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile has a molecular weight of 287.02 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 21466910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).