methyl 2-chloroquinoline-4-carboxylate

C11H8ClNO2 — CID 5202936

IUPACmethyl 2-chloroquinoline-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C11H8ClNO2/c1-15-11(14)8-6-10(12)13-9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyTZKVCCWVZWZXKK-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.67
Rot. Bonds1

About methyl 2-chloroquinoline-4-carboxylate

methyl 2-chloroquinoline-4-carboxylate (PubChem CID 5202936) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is methyl 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloroquinoline-4-carboxylate
PubChem CID5202936
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Namemethyl 2-chloroquinoline-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C11H8ClNO2/c1-15-11(14)8-6-10(12)13-9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyTZKVCCWVZWZXKK-UHFFFAOYSA-N
XLogP2.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-6-fluoroquinoline-4-carboxylate
CID 50742482
[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
methyl 2-ethenylquinoline-4-carboxylate
CID 150736988
(4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate
CID 60642151
2-chloro-N-(3,5-dimethoxyphenyl)quinoline-4-carboxamide
CID 9011295
2-phenoxyethyl 2-chloroquinoline-4-carboxylate
CID 9009317
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009492
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009424
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009588
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739128
2-chloro-N-(3-methylbutan-2-yl)quinoline-4-carboxamide
CID 43082670
methyl 7-chloro-2-phenyl-[1,3]oxazolo[5,4-f]quinoline-9-carboxylate
CID 88850339

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloroquinoline-4-carboxylate?
The IUPAC name of methyl 2-chloroquinoline-4-carboxylate (CID 5202936) is methyl 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-chloroquinoline-4-carboxylate?
The canonical SMILES for methyl 2-chloroquinoline-4-carboxylate is COC(=O)c1cc(Cl)nc2ccccc12.
What is the InChIKey of methyl 2-chloroquinoline-4-carboxylate?
The InChIKey is TZKVCCWVZWZXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-15-11(14)8-6-10(12)13-9-5-3-2-4-7(8)9/h2-6H,1H3.
What are the key properties of methyl 2-chloroquinoline-4-carboxylate?
methyl 2-chloroquinoline-4-carboxylate has a molecular weight of 221.64 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 5202936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).