ethyl 6-chloro-4-oxoquinolizine-3-carboxylate

C12H10ClNO3 — CID 163320844

IUPACethyl 6-chloro-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2cccc(Cl)n2c1=O
InChIInChI=1S/C12H10ClNO3/c1-2-17-12(16)9-7-6-8-4-3-5-10(13)14(8)11(9)15/h3-7H,2H2,1H3
InChIKeyXEYMLCLQSIZAHJ-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.13
Rot. Bonds2

About ethyl 6-chloro-4-oxoquinolizine-3-carboxylate

ethyl 6-chloro-4-oxoquinolizine-3-carboxylate (PubChem CID 163320844) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is ethyl 6-chloro-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-oxoquinolizine-3-carboxylate
PubChem CID163320844
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Nameethyl 6-chloro-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2cccc(Cl)n2c1=O
InChIInChI=1S/C12H10ClNO3/c1-2-17-12(16)9-7-6-8-4-3-5-10(13)14(8)11(9)15/h3-7H,2H2,1H3
InChIKeyXEYMLCLQSIZAHJ-UHFFFAOYSA-N
XLogP2.13
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-oxoquinolizine-3-carboxylic acid
CID 115034211
ethyl 4-oxoquinolizine-3-carboxylate
CID 4615166
ethyl 3-amino-5-chloroimidazo[1,2-a]pyridine-2-carboxylate
CID 82343002
ethyl 1-(2-aminopropyl)-6-chloro-2-oxopyridine-3-carboxylate
CID 175531245
ethyl 8-amino-4-oxoquinolizine-3-carboxylate
CID 20634156
ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
CID 56608591
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 4-amino-3-bromo-2-chlorobenzoate
CID 171016631
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
ethyl 2-chloro-4-methoxy-3-methylbenzoate
CID 164892224
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-oxoquinolizine-3-carboxylate (CID 163320844) is ethyl 6-chloro-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1ccc2cccc(Cl)n2c1=O.
What is the InChIKey of ethyl 6-chloro-4-oxoquinolizine-3-carboxylate?
The InChIKey is XEYMLCLQSIZAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-2-17-12(16)9-7-6-8-4-3-5-10(13)14(8)11(9)15/h3-7H,2H2,1H3.
What are the key properties of ethyl 6-chloro-4-oxoquinolizine-3-carboxylate?
ethyl 6-chloro-4-oxoquinolizine-3-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 163320844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).