methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate

C22H15Cl3N2O5 — CID 161384100

IUPACmethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2ccc(Cl)cc2[nH]1.COC(=O)c1cc(Cl)c2ccc(Cl)cc2n1
InChIInChI=1S/C11H7Cl2NO2.C11H8ClNO3/c1-16-11(15)10-5-8(13)7-3-2-6(12)4-9(7)14-10;1-16-11(15)9-5-10(14)7-3-2-6(12)4-8(7)13-9/h2-5H,1H3;2-5H,1H3,(H,13,14)
InChIKeyVSCJWTGDCJWAKB-UHFFFAOYSA-N
MW493.73 g/mol
LogP5.30
Rot. Bonds2

About methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate

methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate (PubChem CID 161384100) has the molecular formula C22H15Cl3N2O5 and a molecular weight of 493.73 g/mol. Its IUPAC name is methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate
PubChem CID161384100
Molecular FormulaC22H15Cl3N2O5
Molecular Weight493.73 g/mol
Exact Mass492.00
IUPAC Namemethyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2ccc(Cl)cc2[nH]1.COC(=O)c1cc(Cl)c2ccc(Cl)cc2n1
InChIInChI=1S/C11H7Cl2NO2.C11H8ClNO3/c1-16-11(15)10-5-8(13)7-3-2-6(12)4-9(7)14-10;1-16-11(15)9-5-10(14)7-3-2-6(12)4-8(7)13-9/h2-5H,1H3;2-5H,1H3,(H,13,14)
InChIKeyVSCJWTGDCJWAKB-UHFFFAOYSA-N
XLogP5.30
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate (CID 161384100) is methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate is COC(=O)c1cc(=O)c2ccc(Cl)cc2[nH]1.COC(=O)c1cc(Cl)c2ccc(Cl)cc2n1.
What is the InChIKey of methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate?
The InChIKey is VSCJWTGDCJWAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO2.C11H8ClNO3/c1-16-11(15)10-5-8(13)7-3-2-6(12)4-9(7)14-10;1-16-11(15)9-5-10(14)7-3-2-6(12)4-8(7)13-9/h2-5H,1H3;2-5H,1H3,(H,13,14).
What are the key properties of methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate?
methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate has a molecular weight of 493.73 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate is sourced from PubChem (CID 161384100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).