methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate

C12H10INO3 — CID 102537528

IUPACmethyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(=O)c(I)c(C)[nH]c12
InChIInChI=1S/C12H10INO3/c1-6-9(13)11(15)7-4-3-5-8(10(7)14-6)12(16)17-2/h3-5H,1-2H3,(H,14,15)
InChIKeyYMHYZMRGLBWKPE-UHFFFAOYSA-N
MW343.12 g/mol
LogP2.23
Rot. Bonds1

About methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate

methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate (PubChem CID 102537528) has the molecular formula C12H10INO3 and a molecular weight of 343.12 g/mol. Its IUPAC name is methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate
PubChem CID102537528
Molecular FormulaC12H10INO3
Molecular Weight343.12 g/mol
Exact Mass342.97
IUPAC Namemethyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(=O)c(I)c(C)[nH]c12
InChIInChI=1S/C12H10INO3/c1-6-9(13)11(15)7-4-3-5-8(10(7)14-6)12(16)17-2/h3-5H,1-2H3,(H,14,15)
InChIKeyYMHYZMRGLBWKPE-UHFFFAOYSA-N
XLogP2.23
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 8-methyl-9-oxo-10H-acridine-4-carboxylate
CID 143617162
methyl 5-oxo-10H-benzo[b][1,8]naphthyridine-9-carboxylate
CID 10244019
methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate
CID 71711059
9H-carbazole-1-carboxylic acid;methyl 9H-carbazole-1-carboxylate
CID 175444407
methyl 3,3,5-trioxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-7-carboxylate
CID 58199966
methyl 8-ethyl-6-oxo-5H-phenanthridine-4-carboxylate
CID 178050328
methyl 2-chloro-3-cyano-1H-indole-7-carboxylate
CID 56605259
methyl 2-amino-3-cyano-1H-indole-7-carboxylate
CID 156876787
methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate
CID 58199972
N-(2-aminoethyl)-5-iodo-9-oxo-10H-acridine-4-carboxamide
CID 70658321
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate?
The IUPAC name of methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate (CID 102537528) is methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate.
What is the SMILES notation for methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate?
The canonical SMILES for methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate is COC(=O)c1cccc2c(=O)c(I)c(C)[nH]c12.
What is the InChIKey of methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate?
The InChIKey is YMHYZMRGLBWKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INO3/c1-6-9(13)11(15)7-4-3-5-8(10(7)14-6)12(16)17-2/h3-5H,1-2H3,(H,14,15).
What are the key properties of methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate?
methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate has a molecular weight of 343.12 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate is sourced from PubChem (CID 102537528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).