ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate

C14H13NO4 — CID 22626917

IUPACethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2cc(C=O)ccc2c1=O
InChIInChI=1S/C14H13NO4/c1-3-19-14(18)11-7-15(2)12-6-9(8-16)4-5-10(12)13(11)17/h4-8H,3H2,1-2H3
InChIKeySIYKOZISJLPJHT-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.53
Rot. Bonds3

About ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate

ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 22626917) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate
PubChem CID22626917
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Nameethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2cc(C=O)ccc2c1=O
InChIInChI=1S/C14H13NO4/c1-3-19-14(18)11-7-15(2)12-6-9(8-16)4-5-10(12)13(11)17/h4-8H,3H2,1-2H3
InChIKeySIYKOZISJLPJHT-UHFFFAOYSA-N
XLogP1.53
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,7-dimethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 600067
ethane;ethyl 7-methyl-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 143904109
ethyl 2,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate
CID 19843279
ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418149
ethyl 1-methyl-6,7-dihydro-5H-pyrrolo[3,4-f]indole-3-carboxylate
CID 83983597
ethyl 4-formyl-2-(4-formylbenzoyl)oxybenzoate
CID 168861948
ethyl 7-chloro-1-(7-chloro-3-ethoxycarbonylquinolin-4-yl)-4-oxoquinoline-3-carboxylate
CID 139086657
3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde
CID 23556298
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599
butyl 1,6-dimethylindole-3-carboxylate
CID 135059388
ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate
CID 21192608
ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate
CID 19081667

Frequently Asked Questions

What is the IUPAC name of ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate (CID 22626917) is ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C)c2cc(C=O)ccc2c1=O.
What is the InChIKey of ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is SIYKOZISJLPJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-3-19-14(18)11-7-15(2)12-6-9(8-16)4-5-10(12)13(11)17/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate?
ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 22626917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).