ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate

C15H11ClN2O3 — CID 150202984

IUPACethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1cc(=O)n2c(cc(Cl)c3ccccc32)n1
InChIInChI=1S/C15H11ClN2O3/c1-2-21-15(20)11-8-14(19)18-12-6-4-3-5-9(12)10(16)7-13(18)17-11/h3-8H,2H2,1H3
InChIKeyFPWQBXGMERGORS-UHFFFAOYSA-N
MW302.72 g/mol
LogP2.68
Rot. Bonds2

About ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate

ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate (PubChem CID 150202984) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate
PubChem CID150202984
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Nameethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1cc(=O)n2c(cc(Cl)c3ccccc32)n1
InChIInChI=1S/C15H11ClN2O3/c1-2-21-15(20)11-8-14(19)18-12-6-4-3-5-9(12)10(16)7-13(18)17-11/h3-8H,2H2,1H3
InChIKeyFPWQBXGMERGORS-UHFFFAOYSA-N
XLogP2.68
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate (CID 150202984) is ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate is CCOC(=O)c1cc(=O)n2c(cc(Cl)c3ccccc32)n1.
What is the InChIKey of ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate?
The InChIKey is FPWQBXGMERGORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c1-2-21-15(20)11-8-14(19)18-12-6-4-3-5-9(12)10(16)7-13(18)17-11/h3-8H,2H2,1H3.
What are the key properties of ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate?
ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate has a molecular weight of 302.72 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 150202984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).