ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate

C13H11ClINO2 — CID 114257610

IUPACethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)ccc(I)c2c1Cl
InChIInChI=1S/C13H11ClINO2/c1-3-18-13(17)8-6-16-12-7(2)4-5-9(15)10(12)11(8)14/h4-6H,3H2,1-2H3
InChIKeyIOYVLAGEEBFXIV-UHFFFAOYSA-N
MW375.59 g/mol
LogP3.98
Rot. Bonds2

About ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate

ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate (PubChem CID 114257610) has the molecular formula C13H11ClINO2 and a molecular weight of 375.59 g/mol. Its IUPAC name is ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate
PubChem CID114257610
Molecular FormulaC13H11ClINO2
Molecular Weight375.59 g/mol
Exact Mass374.95
IUPAC Nameethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)ccc(I)c2c1Cl
InChIInChI=1S/C13H11ClINO2/c1-3-18-13(17)8-6-16-12-7(2)4-5-9(15)10(12)11(8)14/h4-6H,3H2,1-2H3
InChIKeyIOYVLAGEEBFXIV-UHFFFAOYSA-N
XLogP3.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.59
LogP ≤ 53.98
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-chloro-5,8-difluoroquinoline-3-carboxylate
CID 17040076
ethyl 4-chloro-8-iodoquinoline-3-carboxylate
CID 11792955
ethyl 5-chloro-4-(ethylamino)-8-methylquinoline-3-carboxylate
CID 63484840
ethyl 4-hydrazinyl-5,8-dimethylquinoline-3-carboxylate
CID 62250481
ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate
CID 102854004
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate
CID 3352918
ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate
CID 1479090
ethane;ethyl 7-chloro-3-methylthieno[3,2-b]pyridine-6-carboxylate
CID 176685506
ethyl 8-chloro-3-methylpyrido[2,3-b]pyrazine-7-carboxylate
CID 18342946
ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 122442696
ethyl 4-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134669516

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate (CID 114257610) is ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(C)ccc(I)c2c1Cl.
What is the InChIKey of ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate?
The InChIKey is IOYVLAGEEBFXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClINO2/c1-3-18-13(17)8-6-16-12-7(2)4-5-9(15)10(12)11(8)14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate?
ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate has a molecular weight of 375.59 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate is sourced from PubChem (CID 114257610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).