methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate

C21H18BrClN2O4 — CID 159139193

IUPACmethyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(Cl)ccc2C)cn1.COC(=O)c1ccc(Br)cn1
InChIInChI=1S/C14H12ClNO2.C7H6BrNO2/c1-9-3-5-11(15)7-12(9)10-4-6-13(16-8-10)14(17)18-2;1-11-7(10)6-3-2-5(8)4-9-6/h3-8H,1-2H3;2-4H,1H3
InChIKeyKHWPWSGTVVLKPJ-UHFFFAOYSA-N
MW477.74 g/mol
LogP5.13
Rot. Bonds3

About methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate

methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate (PubChem CID 159139193) has the molecular formula C21H18BrClN2O4 and a molecular weight of 477.74 g/mol. Its IUPAC name is methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate
PubChem CID159139193
Molecular FormulaC21H18BrClN2O4
Molecular Weight477.74 g/mol
Exact Mass476.01
IUPAC Namemethyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(Cl)ccc2C)cn1.COC(=O)c1ccc(Br)cn1
InChIInChI=1S/C14H12ClNO2.C7H6BrNO2/c1-9-3-5-11(15)7-12(9)10-4-6-13(16-8-10)14(17)18-2;1-11-7(10)6-3-2-5(8)4-9-6/h3-8H,1-2H3;2-4H,1H3
InChIKeyKHWPWSGTVVLKPJ-UHFFFAOYSA-N
XLogP5.13
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.74
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-bromopyridine-2-carboxylate
CID 7016458
ethane;methyl 5-bromopyridine-2-carboxylate
CID 143416930
methyl 5-chloropyridine-2-carboxylate
CID 11298216
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
methyl 4-[(5-bromopyridine-2-carbonyl)amino]-3-methylbenzoate
CID 62954229
methyl 3-[(5-bromopyridine-2-carbonyl)amino]-4-fluorobenzoate
CID 62953371
methyl 5-bromo-6-(4-chlorophenyl)pyrazine-2-carboxylate
CID 86619571
N-(3-amino-4-methylphenyl)-5-bromopyridine-2-carboxamide
CID 62958589
methyl 5-(3-methyl-2-pyridinyl)pyridine-2-carboxylate
CID 170546048
methyl 5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-2-carboxylate
CID 10126602
5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 62954201
5-bromo-N-(4-bromo-2-methoxy-6-methylphenyl)pyridine-2-carboxamide
CID 62954905

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate (CID 159139193) is methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate is COC(=O)c1ccc(-c2cc(Cl)ccc2C)cn1.COC(=O)c1ccc(Br)cn1.
What is the InChIKey of methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate?
The InChIKey is KHWPWSGTVVLKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2.C7H6BrNO2/c1-9-3-5-11(15)7-12(9)10-4-6-13(16-8-10)14(17)18-2;1-11-7(10)6-3-2-5(8)4-9-6/h3-8H,1-2H3;2-4H,1H3.
What are the key properties of methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate?
methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate has a molecular weight of 477.74 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 159139193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).