2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate

C27H25Br2N3O4 — CID 54406722

IUPAC2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate
SMILESBrc1ccccn1.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1ccc(C)cc1
InChIInChI=1S/C15H15NO2.C7H6BrNO2.C5H4BrN/c1-11-5-7-12(8-6-11)10-14-13(15(17)18-2)4-3-9-16-14;1-11-7(10)5-3-2-4-9-6(5)8;6-5-3-1-2-4-7-5/h3-9H,10H2,1-2H3;2-4H,1H3;1-4H
InChIKeyVRFHSAZXOSXDSQ-UHFFFAOYSA-N
MW615.32 g/mol
LogP6.24
Rot. Bonds4

About 2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate

2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate (PubChem CID 54406722) has the molecular formula C27H25Br2N3O4 and a molecular weight of 615.32 g/mol. Its IUPAC name is 2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate
PubChem CID54406722
Molecular FormulaC27H25Br2N3O4
Molecular Weight615.32 g/mol
Exact Mass613.02
IUPAC Name2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate
SMILESBrc1ccccn1.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1ccc(C)cc1
InChIInChI=1S/C15H15NO2.C7H6BrNO2.C5H4BrN/c1-11-5-7-12(8-6-11)10-14-13(15(17)18-2)4-3-9-16-14;1-11-7(10)5-3-2-4-9-6(5)8;6-5-3-1-2-4-7-5/h3-9H,10H2,1-2H3;2-4H,1H3;1-4H
InChIKeyVRFHSAZXOSXDSQ-UHFFFAOYSA-N
XLogP6.24
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.32
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of 2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate (CID 54406722) is 2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for 2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for 2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate is Brc1ccccn1.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1ccc(C)cc1.
What is the InChIKey of 2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate?
The InChIKey is VRFHSAZXOSXDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C7H6BrNO2.C5H4BrN/c1-11-5-7-12(8-6-11)10-14-13(15(17)18-2)4-3-9-16-14;1-11-7(10)5-3-2-4-9-6(5)8;6-5-3-1-2-4-7-5/h3-9H,10H2,1-2H3;2-4H,1H3;1-4H.
What are the key properties of 2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate?
2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate has a molecular weight of 615.32 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 54406722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).