ethyl 4-chloro-8-iodoquinoline-3-carboxylate

C12H9ClINO2 — CID 11792955

IUPACethyl 4-chloro-8-iodoquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(I)cccc2c1Cl
InChIInChI=1S/C12H9ClINO2/c1-2-17-12(16)8-6-15-11-7(10(8)13)4-3-5-9(11)14/h3-6H,2H2,1H3
InChIKeyJVNZFPUXWUBKAW-UHFFFAOYSA-N
MW361.57 g/mol
LogP3.67
Rot. Bonds2

About ethyl 4-chloro-8-iodoquinoline-3-carboxylate

ethyl 4-chloro-8-iodoquinoline-3-carboxylate (PubChem CID 11792955) has the molecular formula C12H9ClINO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is ethyl 4-chloro-8-iodoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-8-iodoquinoline-3-carboxylate
PubChem CID11792955
Molecular FormulaC12H9ClINO2
Molecular Weight361.57 g/mol
Exact Mass360.94
IUPAC Nameethyl 4-chloro-8-iodoquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(I)cccc2c1Cl
InChIInChI=1S/C12H9ClINO2/c1-2-17-12(16)8-6-15-11-7(10(8)13)4-3-5-9(11)14/h3-6H,2H2,1H3
InChIKeyJVNZFPUXWUBKAW-UHFFFAOYSA-N
XLogP3.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 4-hydrazinyl-8-iodoquinoline-3-carboxylate
CID 62250848
ethyl 4-chloro-8-phenylquinoline-3-carboxylate
CID 18549723
ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate
CID 29272013
ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate
CID 114257610
ethyl 4-bromo-8-chloroquinoline-3-carboxylate
CID 17040074
methyl 4-chloro-8-ethylquinoline-3-carboxylate
CID 102614374
ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate
CID 17040076
ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate
CID 3352918
ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate
CID 54527784
2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid
CID 122052207
methyl 4,8-dichloroquinoline-3-carboxylate
CID 112703942

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-8-iodoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-chloro-8-iodoquinoline-3-carboxylate (CID 11792955) is ethyl 4-chloro-8-iodoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-8-iodoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-8-iodoquinoline-3-carboxylate is CCOC(=O)c1cnc2c(I)cccc2c1Cl.
What is the InChIKey of ethyl 4-chloro-8-iodoquinoline-3-carboxylate?
The InChIKey is JVNZFPUXWUBKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClINO2/c1-2-17-12(16)8-6-15-11-7(10(8)13)4-3-5-9(11)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-chloro-8-iodoquinoline-3-carboxylate?
ethyl 4-chloro-8-iodoquinoline-3-carboxylate has a molecular weight of 361.57 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-8-iodoquinoline-3-carboxylate is sourced from PubChem (CID 11792955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).