2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate

C28H29Br2N3O4 — CID 54203341

IUPAC2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate
SMILESBrc1ccccn1.CC.COC(=O)c1cccnc1Cc1ccccc1.COC(=O)c1ccncc1Br
InChIInChI=1S/C14H13NO2.C7H6BrNO2.C5H4BrN.C2H6/c1-17-14(16)12-8-5-9-15-13(12)10-11-6-3-2-4-7-11;1-11-7(10)5-2-3-9-4-6(5)8;6-5-3-1-2-4-7-5;1-2/h2-9H,10H2,1H3;2-4H,1H3;1-4H;1-2H3
InChIKeyPQTNZECDNKSILV-UHFFFAOYSA-N
MW631.37 g/mol
LogP6.96
Rot. Bonds4

About 2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate

2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate (PubChem CID 54203341) has the molecular formula C28H29Br2N3O4 and a molecular weight of 631.37 g/mol. Its IUPAC name is 2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate.

Molecular Properties

Compound Name2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate
PubChem CID54203341
Molecular FormulaC28H29Br2N3O4
Molecular Weight631.37 g/mol
Exact Mass629.05
IUPAC Name2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate
SMILESBrc1ccccn1.CC.COC(=O)c1cccnc1Cc1ccccc1.COC(=O)c1ccncc1Br
InChIInChI=1S/C14H13NO2.C7H6BrNO2.C5H4BrN.C2H6/c1-17-14(16)12-8-5-9-15-13(12)10-11-6-3-2-4-7-11;1-11-7(10)5-2-3-9-4-6(5)8;6-5-3-1-2-4-7-5;1-2/h2-9H,10H2,1H3;2-4H,1H3;1-4H;1-2H3
InChIKeyPQTNZECDNKSILV-UHFFFAOYSA-N
XLogP6.96
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.37
LogP ≤ 56.96
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;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate?
The IUPAC name of 2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate (CID 54203341) is 2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate.
What is the SMILES notation for 2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate?
The canonical SMILES for 2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate is Brc1ccccn1.CC.COC(=O)c1cccnc1Cc1ccccc1.COC(=O)c1ccncc1Br.
What is the InChIKey of 2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate?
The InChIKey is PQTNZECDNKSILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2.C7H6BrNO2.C5H4BrN.C2H6/c1-17-14(16)12-8-5-9-15-13(12)10-11-6-3-2-4-7-11;1-11-7(10)5-2-3-9-4-6(5)8;6-5-3-1-2-4-7-5;1-2/h2-9H,10H2,1H3;2-4H,1H3;1-4H;1-2H3.
What are the key properties of 2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate?
2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate has a molecular weight of 631.37 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate is sourced from PubChem (CID 54203341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).