tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate

C15H16INO4 — CID 91054456

IUPACtert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(O)c2cc(CI)ccc2[nH]c1=O
InChIInChI=1S/C15H16INO4/c1-15(2,3)21-14(20)11-12(18)9-6-8(7-16)4-5-10(9)17-13(11)19/h4-6H,7H2,1-3H3,(H2,17,18,19)
InChIKeyVDECXCTXYZDYOH-UHFFFAOYSA-N
MW401.20 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate

tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 91054456) has the molecular formula C15H16INO4 and a molecular weight of 401.20 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate
PubChem CID91054456
Molecular FormulaC15H16INO4
Molecular Weight401.20 g/mol
Exact Mass401.01
IUPAC Nametert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(O)c2cc(CI)ccc2[nH]c1=O
InChIInChI=1S/C15H16INO4/c1-15(2,3)21-14(20)11-12(18)9-6-8(7-16)4-5-10(9)17-13(11)19/h4-6H,7H2,1-3H3,(H2,17,18,19)
InChIKeyVDECXCTXYZDYOH-UHFFFAOYSA-N
XLogP3.12
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate (CID 91054456) is tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate is CC(C)(C)OC(=O)c1c(O)c2cc(CI)ccc2[nH]c1=O.
What is the InChIKey of tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is VDECXCTXYZDYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO4/c1-15(2,3)21-14(20)11-12(18)9-6-8(7-16)4-5-10(9)17-13(11)19/h4-6H,7H2,1-3H3,(H2,17,18,19).
What are the key properties of tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate?
tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 401.20 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 91054456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).