2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione

C16H15NO6 — CID 167335077

IUPAC2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(OCCNCCOC2=CC(=O)C=CC2=O)=C1
InChIInChI=1S/C16H15NO6/c18-11-1-3-13(20)15(9-11)22-7-5-17-6-8-23-16-10-12(19)2-4-14(16)21/h1-4,9-10,17H,5-8H2
InChIKeyWWKXDRMHWPIZLW-UHFFFAOYSA-N
MW317.30 g/mol
LogP-0.21
Rot. Bonds8

About 2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione

2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione (PubChem CID 167335077) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione
PubChem CID167335077
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(OCCNCCOC2=CC(=O)C=CC2=O)=C1
InChIInChI=1S/C16H15NO6/c18-11-1-3-13(20)15(9-11)22-7-5-17-6-8-23-16-10-12(19)2-4-14(16)21/h1-4,9-10,17H,5-8H2
InChIKeyWWKXDRMHWPIZLW-UHFFFAOYSA-N
XLogP-0.21
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium
CID 167335076
N-allyl-5-methoxy-4-oxo-4H-pyran-2-carboxamide
CID 45537838
N-(2-methoxyethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064562
N-butyl-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064564
N-methyl-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064659
2-(2-methyl-4-oxopyran-3-yl)oxy-N-propylacetamide
CID 82064661
3-(2-Aminoethoxy)-2-methylpyran-4-one
CID 82503147
2-(6-methyl-4-oxopyran-3-yl)oxy-N-propylacetamide
CID 99842204
3-Methoxy-2-(methylaminomethyl)pyran-4-one
CID 112712057
2-(2-ethyl-4-oxopyran-3-yl)oxy-N-methylacetamide
CID 167941602

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione (CID 167335077) is 2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(OCCNCCOC2=CC(=O)C=CC2=O)=C1.
What is the InChIKey of 2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WWKXDRMHWPIZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c18-11-1-3-13(20)15(9-11)22-7-5-17-6-8-23-16-10-12(19)2-4-14(16)21/h1-4,9-10,17H,5-8H2.
What are the key properties of 2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione?
2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 317.30 g/mol, XLogP of -0.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 167335077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).