5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane

C31H50Br2I2N4O7 — CID 167665368

IUPAC5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane
SMILESC.CC(C)N(CCO)C(=O)OC(C)(C)C.CC(C)N(CCOc1ncc(Br)cc1I)C(=O)OC(C)(C)C.O=c1[nH]cc(Br)cc1I
InChIInChI=1S/C15H22BrIN2O3.C10H21NO3.C5H3BrINO.CH4/c1-10(2)19(14(20)22-15(3,4)5)6-7-21-13-12(17)8-11(16)9-18-13;1-8(2)11(6-7-12)9(13)14-10(3,4)5;6-3-1-4(7)5(9)8-2-3;/h8-10H,6-7H2,1-5H3;8,12H,6-7H2,1-5H3;1-2H,(H,8,9);1H4
InChIKeySOEIYKROUFZWES-UHFFFAOYSA-N
MW1004.38 g/mol
LogP8.48
Rot. Bonds8

About 5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane

5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane (PubChem CID 167665368) has the molecular formula C31H50Br2I2N4O7 and a molecular weight of 1004.38 g/mol. Its IUPAC name is 5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane.

Molecular Properties

Compound Name5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane
PubChem CID167665368
Molecular FormulaC31H50Br2I2N4O7
Molecular Weight1004.38 g/mol
Exact Mass1002.01
IUPAC Name5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane
SMILESC.CC(C)N(CCO)C(=O)OC(C)(C)C.CC(C)N(CCOc1ncc(Br)cc1I)C(=O)OC(C)(C)C.O=c1[nH]cc(Br)cc1I
InChIInChI=1S/C15H22BrIN2O3.C10H21NO3.C5H3BrINO.CH4/c1-10(2)19(14(20)22-15(3,4)5)6-7-21-13-12(17)8-11(16)9-18-13;1-8(2)11(6-7-12)9(13)14-10(3,4)5;6-3-1-4(7)5(9)8-2-3;/h8-10H,6-7H2,1-5H3;8,12H,6-7H2,1-5H3;1-2H,(H,8,9);1H4
InChIKeySOEIYKROUFZWES-UHFFFAOYSA-N
XLogP8.48
TPSA134.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.38
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(3-amino-5-bromo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate
CID 146211547
5-bromo-2-chloro-3-nitropyridine;tert-butyl N-[2-[(5-bromo-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate
CID 165024775
tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-[[5-bromo-3-(propan-2-ylsulfonylamino)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate;methane;pentahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103-dopentacontayne;propane-2-sulfonamide
CID 167605831
N-[5-bromo-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide;tert-butyl N-[2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate;henhexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontayne;methane;octahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106-tripentacontayne
CID 167654192
tert-butyl N-[2-[(3-amino-5-bromo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-[[5-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride
CID 167573930
tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245980
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 15541797
5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid
CID 175661863
2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid
CID 170169903
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-2-(propylamino)pyridine-3-carboxamide
CID 62177656
tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate
CID 86590645

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane?
The IUPAC name of 5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane (CID 167665368) is 5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane.
What is the SMILES notation for 5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane?
The canonical SMILES for 5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane is C.CC(C)N(CCO)C(=O)OC(C)(C)C.CC(C)N(CCOc1ncc(Br)cc1I)C(=O)OC(C)(C)C.O=c1[nH]cc(Br)cc1I.
What is the InChIKey of 5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane?
The InChIKey is SOEIYKROUFZWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrIN2O3.C10H21NO3.C5H3BrINO.CH4/c1-10(2)19(14(20)22-15(3,4)5)6-7-21-13-12(17)8-11(16)9-18-13;1-8(2)11(6-7-12)9(13)14-10(3,4)5;6-3-1-4(7)5(9)8-2-3;/h8-10H,6-7H2,1-5H3;8,12H,6-7H2,1-5H3;1-2H,(H,8,9);1H4.
What are the key properties of 5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane?
5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane has a molecular weight of 1004.38 g/mol, XLogP of 8.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-iodo-1H-pyridin-2-one;tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-propan-2-ylcarbamate;methane is sourced from PubChem (CID 167665368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).