2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione

C16H18Cl2N2O4 — CID 5341257

IUPAC2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCOCC2)C(=O)C(Cl)=C1/C=C/N1CCOCC1
InChIInChI=1S/C16H18Cl2N2O4/c17-12-11(1-2-19-3-7-23-8-4-19)15(21)13(18)14(16(12)22)20-5-9-24-10-6-20/h1-2H,3-10H2/b2-1+
InChIKeyCCRJVXCIIXGOJO-OWOJBTEDSA-N
MW373.24 g/mol
LogP1.26
Rot. Bonds3

About 2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione

2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 5341257) has the molecular formula C16H18Cl2N2O4 and a molecular weight of 373.24 g/mol. Its IUPAC name is 2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID5341257
Molecular FormulaC16H18Cl2N2O4
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Name2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCOCC2)C(=O)C(Cl)=C1/C=C/N1CCOCC1
InChIInChI=1S/C16H18Cl2N2O4/c17-12-11(1-2-19-3-7-23-8-4-19)15(21)13(18)14(16(12)22)20-5-9-24-10-6-20/h1-2H,3-10H2/b2-1+
InChIKeyCCRJVXCIIXGOJO-OWOJBTEDSA-N
XLogP1.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione (CID 5341257) is 2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione is O=C1C(Cl)=C(N2CCOCC2)C(=O)C(Cl)=C1/C=C/N1CCOCC1.
What is the InChIKey of 2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CCRJVXCIIXGOJO-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H18Cl2N2O4/c17-12-11(1-2-19-3-7-23-8-4-19)15(21)13(18)14(16(12)22)20-5-9-24-10-6-20/h1-2H,3-10H2/b2-1+.
What are the key properties of 2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 373.24 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-morpholin-4-yl-6-[(E)-2-morpholin-4-ylethenyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5341257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).