methyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate

C11H9NO5 — CID 51355456

IUPACmethyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIInChI=1S/C11H9NO5/c1-17-11(15)8-6-4-2-3-5-7(6)9(13)12(16)10(8)14/h2-5,8,16H,1H3
InChIKeyLOVFGBDGBZUKPD-UHFFFAOYSA-N
MW235.19 g/mol
LogP0.31
Rot. Bonds1

About methyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate

methyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 51355456) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is methyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate
PubChem CID51355456
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Namemethyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIInChI=1S/C11H9NO5/c1-17-11(15)8-6-4-2-3-5-7(6)9(13)12(16)10(8)14/h2-5,8,16H,1H3
InChIKeyLOVFGBDGBZUKPD-UHFFFAOYSA-N
XLogP0.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 51355456) is methyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate is COC(=O)C1C(=O)N(O)C(=O)c2ccccc21.
What is the InChIKey of methyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The InChIKey is LOVFGBDGBZUKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-17-11(15)8-6-4-2-3-5-7(6)9(13)12(16)10(8)14/h2-5,8,16H,1H3.
What are the key properties of methyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate?
methyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 235.19 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 51355456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).