5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate

C29H27Br5N4O4 — CID 158127479

IUPAC5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate
SMILESC=Cc1cc(C)c(Br)cn1.COC(=O)c1cc(C)c(Br)cn1.Cc1cc(Br)ncc1Br.Cc1cc(C(=O)O)ncc1Br
InChIInChI=1S/C8H8BrNO2.C8H8BrN.C7H6BrNO2.C6H5Br2N/c1-5-3-7(8(11)12-2)10-4-6(5)9;1-3-7-4-6(2)8(9)5-10-7;1-4-2-6(7(10)11)9-3-5(4)8;1-4-2-6(8)9-3-5(4)7/h3-4H,1-2H3;3-5H,1H2,2H3;2-3H,1H3,(H,10,11);2-3H,1H3
InChIKeyFSJAQFQXONBYHY-UHFFFAOYSA-N
MW895.08 g/mol
LogP9.50
Rot. Bonds3

About 5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate

5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate (PubChem CID 158127479) has the molecular formula C29H27Br5N4O4 and a molecular weight of 895.08 g/mol. Its IUPAC name is 5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate
PubChem CID158127479
Molecular FormulaC29H27Br5N4O4
Molecular Weight895.08 g/mol
Exact Mass889.79
IUPAC Name5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate
SMILESC=Cc1cc(C)c(Br)cn1.COC(=O)c1cc(C)c(Br)cn1.Cc1cc(Br)ncc1Br.Cc1cc(C(=O)O)ncc1Br
InChIInChI=1S/C8H8BrNO2.C8H8BrN.C7H6BrNO2.C6H5Br2N/c1-5-3-7(8(11)12-2)10-4-6(5)9;1-3-7-4-6(2)8(9)5-10-7;1-4-2-6(7(10)11)9-3-5(4)8;1-4-2-6(8)9-3-5(4)7/h3-4H,1-2H3;3-5H,1H2,2H3;2-3H,1H3,(H,10,11);2-3H,1H3
InChIKeyFSJAQFQXONBYHY-UHFFFAOYSA-N
XLogP9.50
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.08
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-4-methylpyridine;2-(4-methyl-2-pyridinyl)propan-2-ol;4-methyl-2-(trifluoromethyl)pyridine;2-(trifluoromethyl)pyridine-4-carboxylic acid
CID 161983484
6-[4-(4-Bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-2-carboxylic acid
CID 101796184
Methyl 6-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-2-carboxylate
CID 101796185
methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 19937830
methyl 3-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 19937841
Methyl 3-[2-[3,5,6-tris[2-(2-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 53651591
Methyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 54273860
Methyl 2-bromopyridine-4-carboxylate;3-methyl-2-(2-pyridin-3-ylethynyl)pyridine-4-carboxylic acid
CID 87576236
2,5-Dibromopyridine;methyl 5-bromopyridine-2-carboxylate
CID 87955826
Ethyl 3-methylpyridine-2-carboxylate;3-methylpyridine-2-carboxylic acid
CID 122512405
Methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate
CID 134450357
Methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid
CID 135242359

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate?
The IUPAC name of 5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate (CID 158127479) is 5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate.
What is the SMILES notation for 5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate?
The canonical SMILES for 5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate is C=Cc1cc(C)c(Br)cn1.COC(=O)c1cc(C)c(Br)cn1.Cc1cc(Br)ncc1Br.Cc1cc(C(=O)O)ncc1Br.
What is the InChIKey of 5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate?
The InChIKey is FSJAQFQXONBYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2.C8H8BrN.C7H6BrNO2.C6H5Br2N/c1-5-3-7(8(11)12-2)10-4-6(5)9;1-3-7-4-6(2)8(9)5-10-7;1-4-2-6(7(10)11)9-3-5(4)8;1-4-2-6(8)9-3-5(4)7/h3-4H,1-2H3;3-5H,1H2,2H3;2-3H,1H3,(H,10,11);2-3H,1H3.
What are the key properties of 5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate?
5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate has a molecular weight of 895.08 g/mol, XLogP of 9.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate is sourced from PubChem (CID 158127479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).