methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate

C12H9NO6 — CID 88747657

IUPACmethyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc2oc(=O)cc(O)c2c1
InChIInChI=1S/C12H9NO6/c1-18-12(17)11(16)13-6-2-3-9-7(4-6)8(14)5-10(15)19-9/h2-5,14H,1H3,(H,13,16)
InChIKeyRDKGWJQLOZGCHF-UHFFFAOYSA-N
MW263.20 g/mol
LogP0.61
Rot. Bonds1

About methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate

methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate (PubChem CID 88747657) has the molecular formula C12H9NO6 and a molecular weight of 263.20 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate
PubChem CID88747657
Molecular FormulaC12H9NO6
Molecular Weight263.20 g/mol
Exact Mass263.04
IUPAC Namemethyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc2oc(=O)cc(O)c2c1
InChIInChI=1S/C12H9NO6/c1-18-12(17)11(16)13-6-2-3-9-7(4-6)8(14)5-10(15)19-9/h2-5,14H,1H3,(H,13,16)
InChIKeyRDKGWJQLOZGCHF-UHFFFAOYSA-N
XLogP0.61
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxy-2-oxochromene-6-carboxylate
CID 54690204
2-hydroxy-N-(4-hydroxy-2-oxochromen-6-yl)-2-(3-methoxyphenyl)acetamide
CID 166379498
6-tert-butyl-4-hydroxychromen-2-one
CID 54694576
4-hydroxy-7-(methylamino)chromen-2-one
CID 54690209
methyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 11557524
methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate
CID 70593347
methyl 2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]acetate
CID 115142201
methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
CID 22934794
2-(4-hydroxy-2-oxochromen-6-yl)oxyacetamide
CID 91257368
methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate
CID 135259626
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
methyl 2-[(6-bromonaphthalen-2-yl)amino]-2-oxoacetate
CID 112617488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate (CID 88747657) is methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc2oc(=O)cc(O)c2c1.
What is the InChIKey of methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate?
The InChIKey is RDKGWJQLOZGCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6/c1-18-12(17)11(16)13-6-2-3-9-7(4-6)8(14)5-10(15)19-9/h2-5,14H,1H3,(H,13,16).
What are the key properties of methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate?
methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate has a molecular weight of 263.20 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate is sourced from PubChem (CID 88747657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).