ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate

C13H12INO3 — CID 89329733

IUPACethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CI)c2ccccc2[nH]c1=O
InChIInChI=1S/C13H12INO3/c1-2-18-13(17)11-9(7-14)8-5-3-4-6-10(8)15-12(11)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyAKZFOSYQLOPFKF-UHFFFAOYSA-N
MW357.15 g/mol
LogP2.64
Rot. Bonds3

About ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate

ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 89329733) has the molecular formula C13H12INO3 and a molecular weight of 357.15 g/mol. Its IUPAC name is ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate
PubChem CID89329733
Molecular FormulaC13H12INO3
Molecular Weight357.15 g/mol
Exact Mass356.99
IUPAC Nameethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CI)c2ccccc2[nH]c1=O
InChIInChI=1S/C13H12INO3/c1-2-18-13(17)11-9(7-14)8-5-3-4-6-10(8)15-12(11)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyAKZFOSYQLOPFKF-UHFFFAOYSA-N
XLogP2.64
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(naphthalen-1-ylmethyl)-2-oxo-1H-quinoline-3-carboxylate
CID 15856844
ethyl 2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate
CID 15722478
ethyl 4-(dimethoxymethyl)-2-oxo-1H-quinoline-3-carboxylate
CID 21474001
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 2-oxo-4-piperidin-1-yl-1H-quinoline-3-carboxylate
CID 913206
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994
ethyl 4-[2-(dimethylamino)ethylamino]-2-oxo-1H-quinoline-3-carboxylate
CID 913126
ethyl 4-morpholin-4-yl-2-oxo-1H-quinoline-3-carboxylate
CID 779668
ethyl 4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate
CID 91901357
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate (CID 89329733) is ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(CI)c2ccccc2[nH]c1=O.
What is the InChIKey of ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is AKZFOSYQLOPFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO3/c1-2-18-13(17)11-9(7-14)8-5-3-4-6-10(8)15-12(11)16/h3-6H,2,7H2,1H3,(H,15,16).
What are the key properties of ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate?
ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 357.15 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 89329733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).