methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate

C13H8ClN3O3 — CID 12665688

IUPACmethyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n3nc(Cl)ccc3nc2c1
InChIInChI=1S/C13H8ClN3O3/c1-20-13(19)7-2-3-8-9(6-7)15-11-5-4-10(14)16-17(11)12(8)18/h2-6H,1H3
InChIKeyJXLPTZYTXHXAKN-UHFFFAOYSA-N
MW289.68 g/mol
LogP1.68
Rot. Bonds1

About methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate

methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate (PubChem CID 12665688) has the molecular formula C13H8ClN3O3 and a molecular weight of 289.68 g/mol. Its IUPAC name is methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate
PubChem CID12665688
Molecular FormulaC13H8ClN3O3
Molecular Weight289.68 g/mol
Exact Mass289.03
IUPAC Namemethyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n3nc(Cl)ccc3nc2c1
InChIInChI=1S/C13H8ClN3O3/c1-20-13(19)7-2-3-8-9(6-7)15-11-5-4-10(14)16-17(11)12(8)18/h2-6H,1H3
InChIKeyJXLPTZYTXHXAKN-UHFFFAOYSA-N
XLogP1.68
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate?
The IUPAC name of methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate (CID 12665688) is methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n3nc(Cl)ccc3nc2c1.
What is the InChIKey of methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate?
The InChIKey is JXLPTZYTXHXAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3/c1-20-13(19)7-2-3-8-9(6-7)15-11-5-4-10(14)16-17(11)12(8)18/h2-6H,1H3.
What are the key properties of methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate?
methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate has a molecular weight of 289.68 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate is sourced from PubChem (CID 12665688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).