methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate

C13H8ClN3O2 — CID 50942242

IUPACmethyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)c1ncncc12
InChIInChI=1S/C13H8ClN3O2/c1-19-13(18)7-2-3-8-9-5-15-6-16-11(9)12(14)17-10(8)4-7/h2-6H,1H3
InChIKeyXSFXZXTUFUCVCQ-UHFFFAOYSA-N
MW273.68 g/mol
LogP2.62
Rot. Bonds1

About methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate

methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate (PubChem CID 50942242) has the molecular formula C13H8ClN3O2 and a molecular weight of 273.68 g/mol. Its IUPAC name is methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate
PubChem CID50942242
Molecular FormulaC13H8ClN3O2
Molecular Weight273.68 g/mol
Exact Mass273.03
IUPAC Namemethyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)c1ncncc12
InChIInChI=1S/C13H8ClN3O2/c1-19-13(18)7-2-3-8-9-5-15-6-16-11(9)12(14)17-10(8)4-7/h2-6H,1H3
InChIKeyXSFXZXTUFUCVCQ-UHFFFAOYSA-N
XLogP2.62
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate?
The IUPAC name of methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate (CID 50942242) is methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate.
What is the SMILES notation for methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate?
The canonical SMILES for methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate is COC(=O)c1ccc2c(c1)nc(Cl)c1ncncc12.
What is the InChIKey of methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate?
The InChIKey is XSFXZXTUFUCVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2/c1-19-13(18)7-2-3-8-9-5-15-6-16-11(9)12(14)17-10(8)4-7/h2-6H,1H3.
What are the key properties of methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate?
methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate has a molecular weight of 273.68 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate is sourced from PubChem (CID 50942242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).