ethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate

C16H13NO3 — CID 613604

IUPACethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(ccc3ccccc32)c1=O
InChIInChI=1S/C16H13NO3/c1-2-20-16(19)13-9-17-14-11-6-4-3-5-10(11)7-8-12(14)15(13)18/h3-9H,2H2,1H3,(H,17,18)
InChIKeyBAQQTXLPROBUPE-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.86
Rot. Bonds2

About ethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate

ethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate (PubChem CID 613604) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate
PubChem CID613604
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Nameethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(ccc3ccccc32)c1=O
InChIInChI=1S/C16H13NO3/c1-2-20-16(19)13-9-17-14-11-6-4-3-5-10(11)7-8-12(14)15(13)18/h3-9H,2H2,1H3,(H,17,18)
InChIKeyBAQQTXLPROBUPE-UHFFFAOYSA-N
XLogP2.86
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate (CID 613604) is ethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(ccc3ccccc32)c1=O.
What is the InChIKey of ethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate?
The InChIKey is BAQQTXLPROBUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-2-20-16(19)13-9-17-14-11-6-4-3-5-10(11)7-8-12(14)15(13)18/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate?
ethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1H-benzo[h]quinoline-3-carboxylate is sourced from PubChem (CID 613604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).