acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile

C10H3Cl2N3O2 — CID 175508595

IUPACacetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESCC#N.N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C8Cl2N2O2.C2H3N/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13;1-2-3/h;1H3
InChIKeyGINGTWMSPYGCNR-UHFFFAOYSA-N
MW268.06 g/mol
LogP1.70
Rot. Bonds

About acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile

acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (PubChem CID 175508595) has the molecular formula C10H3Cl2N3O2 and a molecular weight of 268.06 g/mol. Its IUPAC name is acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Nameacetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
PubChem CID175508595
Molecular FormulaC10H3Cl2N3O2
Molecular Weight268.06 g/mol
Exact Mass266.96
IUPAC Nameacetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESCC#N.N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C8Cl2N2O2.C2H3N/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13;1-2-3/h;1H3
InChIKeyGINGTWMSPYGCNR-UHFFFAOYSA-N
XLogP1.70
TPSA105.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.06
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
The IUPAC name of acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (CID 175508595) is acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
The canonical SMILES for acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile is CC#N.N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O.
What is the InChIKey of acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
The InChIKey is GINGTWMSPYGCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Cl2N2O2.C2H3N/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13;1-2-3/h;1H3.
What are the key properties of acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile has a molecular weight of 268.06 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 175508595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).