4-diazo-5-methoxy-3,5-dioxopentanoic acid

C6H6N2O5 — CID 137256579

IUPAC4-diazo-5-methoxy-3,5-dioxopentanoic acid
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC(=O)O
InChIInChI=1S/C6H6N2O5/c1-13-6(12)5(8-7)3(9)2-4(10)11/h2H2,1H3,(H,10,11)
InChIKeyVGEDVHHPYVNGAS-UHFFFAOYSA-N
MW186.12 g/mol
LogP-1.13
Rot. Bonds4

About 4-diazo-5-methoxy-3,5-dioxopentanoic acid

4-diazo-5-methoxy-3,5-dioxopentanoic acid (PubChem CID 137256579) has the molecular formula C6H6N2O5 and a molecular weight of 186.12 g/mol. Its IUPAC name is 4-diazo-5-methoxy-3,5-dioxopentanoic acid.

Molecular Properties

Compound Name4-diazo-5-methoxy-3,5-dioxopentanoic acid
PubChem CID137256579
Molecular FormulaC6H6N2O5
Molecular Weight186.12 g/mol
Exact Mass186.03
IUPAC Name4-diazo-5-methoxy-3,5-dioxopentanoic acid
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC(=O)O
InChIInChI=1S/C6H6N2O5/c1-13-6(12)5(8-7)3(9)2-4(10)11/h2H2,1H3,(H,10,11)
InChIKeyVGEDVHHPYVNGAS-UHFFFAOYSA-N
XLogP-1.13
TPSA117.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-diazo-3-oxononanoate
CID 139842645
methyl 4-cyclobutyl-2-diazo-3-oxobutanoate
CID 139842660
methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate
CID 91322422
1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate
CID 175879767
methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate
CID 101171958
ethyl 4-chloro-2-diazo-3-oxobutanoate
CID 71421010
methyl 2-diazo-5-hydroxy-3-oxo-5-thiophen-2-ylpentanoate
CID 137128714
methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate
CID 101077218
methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxoheptanoate
CID 102095887
ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate
CID 136646399
prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate
CID 170069841
methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate
CID 135978831

Frequently Asked Questions

What is the IUPAC name of 4-diazo-5-methoxy-3,5-dioxopentanoic acid?
The IUPAC name of 4-diazo-5-methoxy-3,5-dioxopentanoic acid (CID 137256579) is 4-diazo-5-methoxy-3,5-dioxopentanoic acid.
What is the SMILES notation for 4-diazo-5-methoxy-3,5-dioxopentanoic acid?
The canonical SMILES for 4-diazo-5-methoxy-3,5-dioxopentanoic acid is COC(=O)C(=[N+]=[N-])C(=O)CC(=O)O.
What is the InChIKey of 4-diazo-5-methoxy-3,5-dioxopentanoic acid?
The InChIKey is VGEDVHHPYVNGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O5/c1-13-6(12)5(8-7)3(9)2-4(10)11/h2H2,1H3,(H,10,11).
What are the key properties of 4-diazo-5-methoxy-3,5-dioxopentanoic acid?
4-diazo-5-methoxy-3,5-dioxopentanoic acid has a molecular weight of 186.12 g/mol, XLogP of -1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-5-methoxy-3,5-dioxopentanoic acid is sourced from PubChem (CID 137256579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).