2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione

C12H16Cl2N2O2 — CID 102148640

IUPAC2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCNC1=C(Cl)C(=O)C(N(CC)CC)=C(Cl)C1=O
InChIInChI=1S/C12H16Cl2N2O2/c1-4-15-9-7(13)12(18)10(8(14)11(9)17)16(5-2)6-3/h15H,4-6H2,1-3H3
InChIKeyKRXIQRFPIFJPNH-UHFFFAOYSA-N
MW291.18 g/mol
LogP1.99
Rot. Bonds5

About 2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione

2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 102148640) has the molecular formula C12H16Cl2N2O2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID102148640
Molecular FormulaC12H16Cl2N2O2
Molecular Weight291.18 g/mol
Exact Mass290.06
IUPAC Name2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCNC1=C(Cl)C(=O)C(N(CC)CC)=C(Cl)C1=O
InChIInChI=1S/C12H16Cl2N2O2/c1-4-15-9-7(13)12(18)10(8(14)11(9)17)16(5-2)6-3/h15H,4-6H2,1-3H3
InChIKeyKRXIQRFPIFJPNH-UHFFFAOYSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione (CID 102148640) is 2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione is CCNC1=C(Cl)C(=O)C(N(CC)CC)=C(Cl)C1=O.
What is the InChIKey of 2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KRXIQRFPIFJPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2/c1-4-15-9-7(13)12(18)10(8(14)11(9)17)16(5-2)6-3/h15H,4-6H2,1-3H3.
What are the key properties of 2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 291.18 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102148640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).