methyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate

C8H8BrClN2O2 — CID 155680302

IUPACmethyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(CCl)cc(Br)c1N
InChIInChI=1S/C8H8BrClN2O2/c1-14-8(13)7-6(11)5(9)2-4(3-10)12-7/h2H,3,11H2,1H3
InChIKeyITWWDJULTVAUAV-UHFFFAOYSA-N
MW279.52 g/mol
LogP1.95
Rot. Bonds2

About methyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate

methyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate (PubChem CID 155680302) has the molecular formula C8H8BrClN2O2 and a molecular weight of 279.52 g/mol. Its IUPAC name is methyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate
PubChem CID155680302
Molecular FormulaC8H8BrClN2O2
Molecular Weight279.52 g/mol
Exact Mass277.95
IUPAC Namemethyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(CCl)cc(Br)c1N
InChIInChI=1S/C8H8BrClN2O2/c1-14-8(13)7-6(11)5(9)2-4(3-10)12-7/h2H,3,11H2,1H3
InChIKeyITWWDJULTVAUAV-UHFFFAOYSA-N
XLogP1.95
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 130070767
dimethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404197
methyl 3-amino-5,6-dibromopyrazine-2-carboxylate
CID 141482707
ethane;methyl 3-amino-5-bromo-6-methylpyridine-2-carboxylate
CID 170576528
methyl 3-amino-5-bromo-6-methoxypyridine-2-carboxylate
CID 155682412
methyl 2-amino-5-bromo-6-chloropyridine-3-carboxylate
CID 131521858
methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate
CID 86668297
methyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate
CID 84728484
methyl 5-amino-2-bromo-1,3-thiazole-4-carboxylate
CID 74890602
methyl 3-amino-6-(methoxymethyl)pyridine-2-carboxylate
CID 70098483
methyl 3,4-diamino-5-bromo-2-hydroxybenzoate
CID 23046711
methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134673656

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate (CID 155680302) is methyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate is COC(=O)c1nc(CCl)cc(Br)c1N.
What is the InChIKey of methyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate?
The InChIKey is ITWWDJULTVAUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClN2O2/c1-14-8(13)7-6(11)5(9)2-4(3-10)12-7/h2H,3,11H2,1H3.
What are the key properties of methyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate?
methyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate has a molecular weight of 279.52 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 155680302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).