3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate

C36H34Br5ClIN5O7 — CID 158961841

IUPAC3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(Br)c1.COC(=O)c1cnc(I)c(Br)c1.COCc1cnc(C)c(Br)c1.Cc1ncc(C=O)cc1Br.Cc1ncc(CO)cc1Br
InChIInChI=1S/C8H10BrNO.C7H5BrClNO2.C7H5BrINO2.C7H8BrNO.C7H6BrNO/c1-6-8(9)3-7(4-10-6)5-11-2;2*1-12-7(11)4-2-5(8)6(9)10-3-4;2*1-5-7(8)2-6(4-10)3-9-5/h3-4H,5H2,1-2H3;2*2-3H,1H3;2-3,10H,4H2,1H3;2-4H,1H3
InChIKeyJMSJTEZRMDJTPY-UHFFFAOYSA-N
MW1210.57 g/mol
LogP10.43
Rot. Bonds6

About 3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate

3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate (PubChem CID 158961841) has the molecular formula C36H34Br5ClIN5O7 and a molecular weight of 1210.57 g/mol. Its IUPAC name is 3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate.

Molecular Properties

Compound Name3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate
PubChem CID158961841
Molecular FormulaC36H34Br5ClIN5O7
Molecular Weight1210.57 g/mol
Exact Mass1204.71
IUPAC Name3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(Br)c1.COC(=O)c1cnc(I)c(Br)c1.COCc1cnc(C)c(Br)c1.Cc1ncc(C=O)cc1Br.Cc1ncc(CO)cc1Br
InChIInChI=1S/C8H10BrNO.C7H5BrClNO2.C7H5BrINO2.C7H8BrNO.C7H6BrNO/c1-6-8(9)3-7(4-10-6)5-11-2;2*1-12-7(11)4-2-5(8)6(9)10-3-4;2*1-5-7(8)2-6(4-10)3-9-5/h3-4H,5H2,1-2H3;2*2-3H,1H3;2-3,10H,4H2,1H3;2-4H,1H3
InChIKeyJMSJTEZRMDJTPY-UHFFFAOYSA-N
XLogP10.43
TPSA163.58 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.57
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate?
The IUPAC name of 3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate (CID 158961841) is 3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate.
What is the SMILES notation for 3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate?
The canonical SMILES for 3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate is COC(=O)c1cnc(Cl)c(Br)c1.COC(=O)c1cnc(I)c(Br)c1.COCc1cnc(C)c(Br)c1.Cc1ncc(C=O)cc1Br.Cc1ncc(CO)cc1Br.
What is the InChIKey of 3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate?
The InChIKey is JMSJTEZRMDJTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO.C7H5BrClNO2.C7H5BrINO2.C7H8BrNO.C7H6BrNO/c1-6-8(9)3-7(4-10-6)5-11-2;2*1-12-7(11)4-2-5(8)6(9)10-3-4;2*1-5-7(8)2-6(4-10)3-9-5/h3-4H,5H2,1-2H3;2*2-3H,1H3;2-3,10H,4H2,1H3;2-4H,1H3.
What are the key properties of 3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate?
3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate has a molecular weight of 1210.57 g/mol, XLogP of 10.43, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate is sourced from PubChem (CID 158961841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).