methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate

C22H21BrN2O4 — CID 54103434

IUPACmethyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Br)nc1.COC(=O)c1ccc(Cc2cccc(C)c2)nc1
InChIInChI=1S/C15H15NO2.C7H6BrNO2/c1-11-4-3-5-12(8-11)9-14-7-6-13(10-16-14)15(17)18-2;1-11-7(10)5-2-3-6(8)9-4-5/h3-8,10H,9H2,1-2H3;2-4H,1H3
InChIKeyNCCNVVUOYHOQPW-UHFFFAOYSA-N
MW457.32 g/mol
LogP4.40
Rot. Bonds4

About methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate

methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate (PubChem CID 54103434) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate
PubChem CID54103434
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Namemethyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Br)nc1.COC(=O)c1ccc(Cc2cccc(C)c2)nc1
InChIInChI=1S/C15H15NO2.C7H6BrNO2/c1-11-4-3-5-12(8-11)9-14-7-6-13(10-16-14)15(17)18-2;1-11-7(10)5-2-3-6(8)9-4-5/h3-8,10H,9H2,1-2H3;2-4H,1H3
InChIKeyNCCNVVUOYHOQPW-UHFFFAOYSA-N
XLogP4.40
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.40
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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Related Compounds

4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
6-Phenylethynyl-nicotinic acid methyl ester
CID 14343219
Ethyl quinoline-3-carboxylate
CID 282842
Methyl quinoline-3-carboxylate
CID 257955
Diethyl 2,6-dimethyl-2',4-bipyridine-3,5-dicarboxylate
CID 1070616
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
Diethyl 4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate
CID 1566831
Monasnicotinate A
CID 53252802
Monasnicotinate D
CID 53252804
3-Pyridinecarboxylic acid, 2,9-diethyl-2,9-dimethyl-1,10-decanediyl ester
CID 3069686
3-Pyridinecarboxylic acid, 2,9-dimethyl-2,9-dipropyl-1,10-decanediyl ester
CID 3069687
3-Pyridinecarboxylic acid, 2,10-diethyl-2,10-dimethyl-1,11-undecanediyl ester
CID 3069689

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate (CID 54103434) is methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(Br)nc1.COC(=O)c1ccc(Cc2cccc(C)c2)nc1.
What is the InChIKey of methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate?
The InChIKey is NCCNVVUOYHOQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C7H6BrNO2/c1-11-4-3-5-12(8-11)9-14-7-6-13(10-16-14)15(17)18-2;1-11-7(10)5-2-3-6(8)9-4-5/h3-8,10H,9H2,1-2H3;2-4H,1H3.
What are the key properties of methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate?
methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate has a molecular weight of 457.32 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 54103434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).