bis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile)

C22H16Cl2N6O4 — CID 139077444

IUPACbis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile)
SMILESCC#N.CC#N.N#Cc1cccnc1.N#Cc1cccnc1.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
InChIInChI=1S/C6H2Cl2O4.2C6H4N2.2C2H3N/c7-1-3(9)5(11)2(8)6(12)4(1)10;2*7-4-6-2-1-3-8-5-6;2*1-2-3/h9,12H;2*1-3,5H;2*1H3
InChIKeyZJCUJEYZDYKXHW-UHFFFAOYSA-N
MW499.31 g/mol
LogP4.12
Rot. Bonds

About bis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile)

bis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile) (PubChem CID 139077444) has the molecular formula C22H16Cl2N6O4 and a molecular weight of 499.31 g/mol. Its IUPAC name is bis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile).

Molecular Properties

Compound Namebis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile)
PubChem CID139077444
Molecular FormulaC22H16Cl2N6O4
Molecular Weight499.31 g/mol
Exact Mass498.06
IUPAC Namebis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile)
SMILESCC#N.CC#N.N#Cc1cccnc1.N#Cc1cccnc1.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
InChIInChI=1S/C6H2Cl2O4.2C6H4N2.2C2H3N/c7-1-3(9)5(11)2(8)6(12)4(1)10;2*7-4-6-2-1-3-8-5-6;2*1-2-3/h9,12H;2*1-3,5H;2*1H3
InChIKeyZJCUJEYZDYKXHW-UHFFFAOYSA-N
XLogP4.12
TPSA195.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.31
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 bis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile)?
The IUPAC name of bis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile) (CID 139077444) is bis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile).
What is the SMILES notation for bis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile)?
The canonical SMILES for bis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile) is CC#N.CC#N.N#Cc1cccnc1.N#Cc1cccnc1.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.
What is the InChIKey of bis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile)?
The InChIKey is ZJCUJEYZDYKXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2O4.2C6H4N2.2C2H3N/c7-1-3(9)5(11)2(8)6(12)4(1)10;2*7-4-6-2-1-3-8-5-6;2*1-2-3/h9,12H;2*1-3,5H;2*1H3.
What are the key properties of bis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile)?
bis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile) has a molecular weight of 499.31 g/mol, XLogP of 4.12, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(pyridine-3-carbonitrile) is sourced from PubChem (CID 139077444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).