4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate

C11H8NO6- — CID 4089070

IUPAC4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate
SMILESCOC(=O)C(=O)C=C([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO6/c1-18-11(15)10(14)6-9(13)7-3-2-4-8(5-7)12(16)17/h2-6,13H,1H3/p-1
InChIKeyNCGPYGZQDNIHJP-UHFFFAOYSA-M
MW250.19 g/mol
LogP0.04
Rot. Bonds4

About 4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate

4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate (PubChem CID 4089070) has the molecular formula C11H8NO6- and a molecular weight of 250.19 g/mol. Its IUPAC name is 4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Name4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate
PubChem CID4089070
Molecular FormulaC11H8NO6-
Molecular Weight250.19 g/mol
Exact Mass250.04
IUPAC Name4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate
SMILESCOC(=O)C(=O)C=C([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO6/c1-18-11(15)10(14)6-9(13)7-3-2-4-8(5-7)12(16)17/h2-6,13H,1H3/p-1
InChIKeyNCGPYGZQDNIHJP-UHFFFAOYSA-M
XLogP0.04
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
CID 51411176
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
CID 91622412
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
2-methoxy-2-(3-nitrophenyl)ethenol
CID 71420085
methyl 4-(3-nitrophenyl)-4-oxobut-2-enoate
CID 165356420
sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
CID 23667840
1,3-dinitrobenzene;methyl benzoate
CID 174443884
imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium
CID 6331940
[2-methoxy-2-(3-nitrophenyl)ethenyl]oxidanium
CID 71420084
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate
CID 6516814

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate?
The IUPAC name of 4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate (CID 4089070) is 4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for 4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for 4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate is COC(=O)C(=O)C=C([O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate?
The InChIKey is NCGPYGZQDNIHJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9NO6/c1-18-11(15)10(14)6-9(13)7-3-2-4-8(5-7)12(16)17/h2-6,13H,1H3/p-1.
What are the key properties of 4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate?
4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate has a molecular weight of 250.19 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 4089070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).