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

C13H12ClNO3 — CID 131855762

IUPACmethyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)OC)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C13H12ClNO3/c1-3-15-7-10(13(17)18-2)12(16)9-5-4-8(14)6-11(9)15/h4-7H,3H2,1-2H3
InChIKeyXNCXLYWERIYWMK-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.46
Rot. Bonds2

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

methyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate (PubChem CID 131855762) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate
PubChem CID131855762
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Namemethyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)OC)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C13H12ClNO3/c1-3-15-7-10(13(17)18-2)12(16)9-5-4-8(14)6-11(9)15/h4-7H,3H2,1-2H3
InChIKeyXNCXLYWERIYWMK-UHFFFAOYSA-N
XLogP2.46
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate (CID 131855762) is methyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate is CCn1cc(C(=O)OC)c(=O)c2ccc(Cl)cc21.
What is the InChIKey of methyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate?
The InChIKey is XNCXLYWERIYWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-3-15-7-10(13(17)18-2)12(16)9-5-4-8(14)6-11(9)15/h4-7H,3H2,1-2H3.
What are the key properties of methyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate?
methyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-1-ethyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 131855762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).