ethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate

C16H11NO5 — CID 607110

IUPACethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(c1=O)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C16H11NO5/c1-2-22-16(21)10-7-17-12-8-5-3-4-6-9(8)14(19)15(20)11(12)13(10)18/h3-7H,2H2,1H3,(H,17,18)
InChIKeyDVDCXDQWDYXXFQ-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.60
Rot. Bonds2

About ethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate

ethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate (PubChem CID 607110) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is ethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate
PubChem CID607110
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Nameethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(c1=O)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C16H11NO5/c1-2-22-16(21)10-7-17-12-8-5-3-4-6-9(8)14(19)15(20)11(12)13(10)18/h3-7H,2H2,1H3,(H,17,18)
InChIKeyDVDCXDQWDYXXFQ-UHFFFAOYSA-N
XLogP1.60
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate?
The IUPAC name of ethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate (CID 607110) is ethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(c1=O)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of ethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate?
The InChIKey is DVDCXDQWDYXXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-2-22-16(21)10-7-17-12-8-5-3-4-6-9(8)14(19)15(20)11(12)13(10)18/h3-7H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate?
ethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate has a molecular weight of 297.27 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,6-trioxo-1H-benzo[h]quinoline-3-carboxylate is sourced from PubChem (CID 607110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).