methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate

C12H8Cl3NO2 — CID 113445998

IUPACmethyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(Cl)c(C)cc(Cl)c2n1
InChIInChI=1S/C12H8Cl3NO2/c1-5-3-7(14)11-9(10(5)15)6(13)4-8(16-11)12(17)18-2/h3-4H,1-2H3
InChIKeySSANSWRXCFVVQI-UHFFFAOYSA-N
MW304.56 g/mol
LogP4.29
Rot. Bonds1

About methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate

methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate (PubChem CID 113445998) has the molecular formula C12H8Cl3NO2 and a molecular weight of 304.56 g/mol. Its IUPAC name is methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate
PubChem CID113445998
Molecular FormulaC12H8Cl3NO2
Molecular Weight304.56 g/mol
Exact Mass302.96
IUPAC Namemethyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(Cl)c(C)cc(Cl)c2n1
InChIInChI=1S/C12H8Cl3NO2/c1-5-3-7(14)11-9(10(5)15)6(13)4-8(16-11)12(17)18-2/h3-4H,1-2H3
InChIKeySSANSWRXCFVVQI-UHFFFAOYSA-N
XLogP4.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.56
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-bromo-4,5-dichloro-6-methylquinoline-2-carboxylic acid
CID 104725291
methyl 6-chloro-4,8-dimethylquinoline-2-carboxylate
CID 82574609
methyl 4,8-dichloro-7-fluoroquinoline-2-carboxylate
CID 171157588
methyl 8-bromo-4-chloroquinoline-2-carboxylate
CID 46739191
methyl 8-chloro-4-methoxy-7-methylquinoline-2-carboxylate
CID 114250699
dimethyl 8-chloroquinoline-2,4-dicarboxylate
CID 118171241
methyl 2,8-dichloro-4-(diethylamino)pyrido[3,2-d]pyrimidine-6-carboxylate
CID 56957676
methyl 4,6,7-trichloroquinoline-2-carboxylate
CID 34173870
methyl 8-chloro-4-methoxyquinoline-2-carboxylate
CID 53419812
methyl 4-chloro-8-propylquinoline-2-carboxylate
CID 55183253
methyl 4-chloro-8-ethoxyquinoline-2-carboxylate
CID 63376560
methyl 8-chloro-6-methyl-4-propan-2-yloxyquinoline-2-carboxylate
CID 102941876

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate?
The IUPAC name of methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate (CID 113445998) is methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate.
What is the SMILES notation for methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate?
The canonical SMILES for methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate is COC(=O)c1cc(Cl)c2c(Cl)c(C)cc(Cl)c2n1.
What is the InChIKey of methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate?
The InChIKey is SSANSWRXCFVVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3NO2/c1-5-3-7(14)11-9(10(5)15)6(13)4-8(16-11)12(17)18-2/h3-4H,1-2H3.
What are the key properties of methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate?
methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate has a molecular weight of 304.56 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,8-trichloro-6-methylquinoline-2-carboxylate is sourced from PubChem (CID 113445998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).