5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate

C13H8Br2Cl2N2O4 — CID 159074641

IUPAC5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1Cl.O=C(O)c1ncc(Br)cc1Cl
InChIInChI=1S/C7H5BrClNO2.C6H3BrClNO2/c1-12-7(11)6-5(9)2-4(8)3-10-6;7-3-1-4(8)5(6(10)11)9-2-3/h2-3H,1H3;1-2H,(H,10,11)
InChIKeyKACBHSXFTTWCEA-UHFFFAOYSA-N
MW486.93 g/mol
LogP4.48
Rot. Bonds2

About 5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate

5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate (PubChem CID 159074641) has the molecular formula C13H8Br2Cl2N2O4 and a molecular weight of 486.93 g/mol. Its IUPAC name is 5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate
PubChem CID159074641
Molecular FormulaC13H8Br2Cl2N2O4
Molecular Weight486.93 g/mol
Exact Mass483.82
IUPAC Name5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1Cl.O=C(O)c1ncc(Br)cc1Cl
InChIInChI=1S/C7H5BrClNO2.C6H3BrClNO2/c1-12-7(11)6-5(9)2-4(8)3-10-6;7-3-1-4(8)5(6(10)11)9-2-3/h2-3H,1H3;1-2H,(H,10,11)
InChIKeyKACBHSXFTTWCEA-UHFFFAOYSA-N
XLogP4.48
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-Dichloro-pyridine-2-carboxylic acid methyl ester
CID 225523
3-Bromo-5-chloropyridine-2-carboxylic acid
CID 45933812
5-Bromo-3-chloropyridine-2-carboxylic acid
CID 45933815
Methyl 3-bromo-5-chloropyridine-2-carboxylate
CID 46311198
Methyl 5-bromo-3-chloropyridine-2-carboxylate
CID 46311201
Methyl 5-bromo-4-chloropyridine-2-carboxylate
CID 117759841
2-Pyridinecarboxylic acid, 5-(bromomethyl)-3-chloro-, methyl ester
CID 129958288
Methyl 3-bromo-6-chloro-4-[(3-chloro-2-pyridinyl)methylamino]-5-fluoropyridine-2-carboxylate
CID 87340794
Methyl 3,5-dibromopicolinate
CID 12361241
Methyl 3-bromo-4-chloropicolinate
CID 12394529
Ethyl 3,5-dichloropicolinate
CID 22484982
Ethyl 5-bromo-3-chloropicolinate
CID 46311457

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate?
The IUPAC name of 5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate (CID 159074641) is 5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate.
What is the SMILES notation for 5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate?
The canonical SMILES for 5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate is COC(=O)c1ncc(Br)cc1Cl.O=C(O)c1ncc(Br)cc1Cl.
What is the InChIKey of 5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate?
The InChIKey is KACBHSXFTTWCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNO2.C6H3BrClNO2/c1-12-7(11)6-5(9)2-4(8)3-10-6;7-3-1-4(8)5(6(10)11)9-2-3/h2-3H,1H3;1-2H,(H,10,11).
What are the key properties of 5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate?
5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate has a molecular weight of 486.93 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate is sourced from PubChem (CID 159074641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).