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

C30H45Br2ClN6O10 — CID 165024775

IUPAC5-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
SMILESCC(C)N(CCO)C(=O)OC(C)(C)C.CC(C)N(CCOc1ncc(Br)cc1[N+](=O)[O-])C(=O)OC(C)(C)C.O=[N+]([O-])c1cc(Br)cnc1Cl
InChIInChI=1S/C15H22BrN3O5.C10H21NO3.C5H2BrClN2O2/c1-10(2)18(14(20)24-15(3,4)5)6-7-23-13-12(19(21)22)8-11(16)9-17-13;1-8(2)11(6-7-12)9(13)14-10(3,4)5;6-3-1-4(9(10)11)5(7)8-2-3/h8-10H,6-7H2,1-5H3;8,12H,6-7H2,1-5H3;1-2H
InChIKeyLRWZCTTUHADAIJ-UHFFFAOYSA-N
MW844.98 g/mol
LogP7.81
Rot. Bonds10

About 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

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 (PubChem CID 165024775) has the molecular formula C30H45Br2ClN6O10 and a molecular weight of 844.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID165024775
Molecular FormulaC30H45Br2ClN6O10
Molecular Weight844.98 g/mol
Exact Mass842.13
IUPAC Name5-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
SMILESCC(C)N(CCO)C(=O)OC(C)(C)C.CC(C)N(CCOc1ncc(Br)cc1[N+](=O)[O-])C(=O)OC(C)(C)C.O=[N+]([O-])c1cc(Br)cnc1Cl
InChIInChI=1S/C15H22BrN3O5.C10H21NO3.C5H2BrClN2O2/c1-10(2)18(14(20)24-15(3,4)5)6-7-23-13-12(19(21)22)8-11(16)9-17-13;1-8(2)11(6-7-12)9(13)14-10(3,4)5;6-3-1-4(9(10)11)5(7)8-2-3/h8-10H,6-7H2,1-5H3;8,12H,6-7H2,1-5H3;1-2H
InChIKeyLRWZCTTUHADAIJ-UHFFFAOYSA-N
XLogP7.81
TPSA200.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.98
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-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
5-bromo-2-chloro-3-nitropyridine;1-[(5-bromo-3-nitro-2-pyridinyl)amino]propan-2-ol
CID 162205567
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
5-bromo-3-nitro-2-propan-2-yloxypyridine
CID 61373982
5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 167621966
3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol
CID 146211557
5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid
CID 175661863
5-bromo-3-nitro-2-pent-4-enoxypyridine
CID 79114231
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
5-bromo-2-(4-bromo-2,5-dichlorophenoxy)-3-nitropyridine
CID 107660117
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(CCO)C(=O)OC(C)(C)C.CC(C)N(CCOc1ncc(Br)cc1[N+](=O)[O-])C(=O)OC(C)(C)C.O=[N+]([O-])c1cc(Br)cnc1Cl.
What is the InChIKey of 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?
The InChIKey is LRWZCTTUHADAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O5.C10H21NO3.C5H2BrClN2O2/c1-10(2)18(14(20)24-15(3,4)5)6-7-23-13-12(19(21)22)8-11(16)9-17-13;1-8(2)11(6-7-12)9(13)14-10(3,4)5;6-3-1-4(9(10)11)5(7)8-2-3/h8-10H,6-7H2,1-5H3;8,12H,6-7H2,1-5H3;1-2H.
What are the key properties of 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?
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 has a molecular weight of 844.98 g/mol, XLogP of 7.81, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165024775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).