methyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate

C11H8N2O4 — CID 46879289

IUPACmethyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(cn1)C(=O)C(N)=CC2=O
InChIInChI=1S/C11H8N2O4/c1-17-11(16)8-2-5-6(4-13-8)10(15)7(12)3-9(5)14/h2-4H,12H2,1H3
InChIKeyTVLMCSGOOOIIKC-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.09
Rot. Bonds1

About methyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate

methyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate (PubChem CID 46879289) has the molecular formula C11H8N2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is methyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate
PubChem CID46879289
Molecular FormulaC11H8N2O4
Molecular Weight232.19 g/mol
Exact Mass232.05
IUPAC Namemethyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(cn1)C(=O)C(N)=CC2=O
InChIInChI=1S/C11H8N2O4/c1-17-11(16)8-2-5-6(4-13-8)10(15)7(12)3-9(5)14/h2-4H,12H2,1H3
InChIKeyTVLMCSGOOOIIKC-UHFFFAOYSA-N
XLogP0.09
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Cribrostatin 3
CID 9926342
Dimethyl 2,5-pyridine dicarboxylate
CID 234911
2,3-Dimethyl 2,3-pyridinedicarboxylate
CID 69058
Diethyl 2,4-pyridinedicarboxylate
CID 170509
Diethyl 2,5-pyridinedicarboxylate
CID 254728
Dimethyl pyridine-2,4-dicarboxylate
CID 254545
2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester
CID 11745869
methyl 4-propionyl-1H-pyrrole-2-carboxylate
CID 40148016
methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate
CID 4207476
8-Methoxy-5,6-dihydroquinoline-5,6-dione
CID 451406
Renierone
CID 11232298
Methyl 3-formylpyridine-2-carboxylate
CID 10877473

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate?
The IUPAC name of methyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate (CID 46879289) is methyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate is COC(=O)c1cc2c(cn1)C(=O)C(N)=CC2=O.
What is the InChIKey of methyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate?
The InChIKey is TVLMCSGOOOIIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c1-17-11(16)8-2-5-6(4-13-8)10(15)7(12)3-9(5)14/h2-4H,12H2,1H3.
What are the key properties of methyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate?
methyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate has a molecular weight of 232.19 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-5,8-dioxoisoquinoline-3-carboxylate is sourced from PubChem (CID 46879289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).