methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride

C20H17BrCl2N2O4 — CID 87129218

IUPACmethyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)c1ccnc(-c2ccc(Cl)cc2)c1.COC(=O)c1ccnc(Br)c1.Cl
InChIInChI=1S/C13H10ClNO2.C7H6BrNO2.ClH/c1-17-13(16)10-6-7-15-12(8-10)9-2-4-11(14)5-3-9;1-11-7(10)5-2-3-9-6(8)4-5;/h2-8H,1H3;2-4H,1H3;1H
InChIKeyMMUJVLJEPLOKQG-UHFFFAOYSA-N
MW500.18 g/mol
LogP5.24
Rot. Bonds3

About methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride

methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride (PubChem CID 87129218) has the molecular formula C20H17BrCl2N2O4 and a molecular weight of 500.18 g/mol. Its IUPAC name is methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride
PubChem CID87129218
Molecular FormulaC20H17BrCl2N2O4
Molecular Weight500.18 g/mol
Exact Mass497.97
IUPAC Namemethyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)c1ccnc(-c2ccc(Cl)cc2)c1.COC(=O)c1ccnc(Br)c1.Cl
InChIInChI=1S/C13H10ClNO2.C7H6BrNO2.ClH/c1-17-13(16)10-6-7-15-12(8-10)9-2-4-11(14)5-3-9;1-11-7(10)5-2-3-9-6(8)4-5;/h2-8H,1H3;2-4H,1H3;1H
InChIKeyMMUJVLJEPLOKQG-UHFFFAOYSA-N
XLogP5.24
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.18
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride?
The IUPAC name of methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride (CID 87129218) is methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride is COC(=O)c1ccnc(-c2ccc(Cl)cc2)c1.COC(=O)c1ccnc(Br)c1.Cl.
What is the InChIKey of methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride?
The InChIKey is MMUJVLJEPLOKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2.C7H6BrNO2.ClH/c1-17-13(16)10-6-7-15-12(8-10)9-2-4-11(14)5-3-9;1-11-7(10)5-2-3-9-6(8)4-5;/h2-8H,1H3;2-4H,1H3;1H.
What are the key properties of methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride?
methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride has a molecular weight of 500.18 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride is sourced from PubChem (CID 87129218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).