5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate

C20H18Br3N3O4 — CID 159192438

IUPAC5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(Br)cn1.Cc1ccc(Br)cn1.O=C(O)c1ccc(Br)cn1
InChIInChI=1S/C8H8BrNO2.C6H4BrNO2.C6H6BrN/c1-2-12-8(11)7-4-3-6(9)5-10-7;7-4-1-2-5(6(9)10)8-3-4;1-5-2-3-6(7)4-8-5/h3-5H,2H2,1H3;1-3H,(H,9,10);2-4H,1H3
InChIKeyKOGHRVFCJODTSZ-UHFFFAOYSA-N
MW604.09 g/mol
LogP5.72
Rot. Bonds3

About 5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate

5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate (PubChem CID 159192438) has the molecular formula C20H18Br3N3O4 and a molecular weight of 604.09 g/mol. Its IUPAC name is 5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate.

Molecular Properties

Compound Name5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate
PubChem CID159192438
Molecular FormulaC20H18Br3N3O4
Molecular Weight604.09 g/mol
Exact Mass600.88
IUPAC Name5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(Br)cn1.Cc1ccc(Br)cn1.O=C(O)c1ccc(Br)cn1
InChIInChI=1S/C8H8BrNO2.C6H4BrNO2.C6H6BrN/c1-2-12-8(11)7-4-3-6(9)5-10-7;7-4-1-2-5(6(9)10)8-3-4;1-5-2-3-6(7)4-8-5/h3-5H,2H2,1H3;1-3H,(H,9,10);2-4H,1H3
InChIKeyKOGHRVFCJODTSZ-UHFFFAOYSA-N
XLogP5.72
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.09
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Chromium(III) picolinate
CID 151932
Methyl 5-bromopyridine-2-carboxylate
CID 7016458
Chromium picolinate monohydrate
CID 22833491
Ethyl 5-bromopicolinate
CID 12686158
Methyl 4-bromopicolinate
CID 12828947
Methyl 3-bromo-2-pyridinecarboxylate
CID 12828946
tert-Butyl 5-bromopyridine-2-carboxylate
CID 24997839
Ferric picolinate
CID 11247217
Pyridine-2-carboxylic anhydride
CID 85608
tris(picolinato)manganese(II)
CID 163710
Chromium-picolinate
CID 625469
Ethyl 4-bromopyridine-2-carboxylate
CID 44181850

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate?
The IUPAC name of 5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate (CID 159192438) is 5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate.
What is the SMILES notation for 5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate?
The canonical SMILES for 5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate is CCOC(=O)c1ccc(Br)cn1.Cc1ccc(Br)cn1.O=C(O)c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate?
The InChIKey is KOGHRVFCJODTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2.C6H4BrNO2.C6H6BrN/c1-2-12-8(11)7-4-3-6(9)5-10-7;7-4-1-2-5(6(9)10)8-3-4;1-5-2-3-6(7)4-8-5/h3-5H,2H2,1H3;1-3H,(H,9,10);2-4H,1H3.
What are the key properties of 5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate?
5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate has a molecular weight of 604.09 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate is sourced from PubChem (CID 159192438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).