5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate

C32H36BrClN4O6 — CID 158603602

IUPAC5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C)c(C)c1.COC(=O)c1cnc(Cl)c(Br)c1.Cc1cc(C=O)cnc1C.Cc1cc(CO)cnc1C
InChIInChI=1S/C9H11NO2.C8H11NO.C8H9NO.C7H5BrClNO2/c1-6-4-8(9(11)12-3)5-10-7(6)2;2*1-6-3-8(5-10)4-9-7(6)2;1-12-7(11)4-2-5(8)6(9)10-3-4/h4-5H,1-3H3;3-4,10H,5H2,1-2H3;3-5H,1-2H3;2-3H,1H3
InChIKeyHVYCILITCROAQV-UHFFFAOYSA-N
MW688.02 g/mol
LogP6.47
Rot. Bonds4

About 5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate

5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate (PubChem CID 158603602) has the molecular formula C32H36BrClN4O6 and a molecular weight of 688.02 g/mol. Its IUPAC name is 5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate
PubChem CID158603602
Molecular FormulaC32H36BrClN4O6
Molecular Weight688.02 g/mol
Exact Mass686.15
IUPAC Name5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C)c(C)c1.COC(=O)c1cnc(Cl)c(Br)c1.Cc1cc(C=O)cnc1C.Cc1cc(CO)cnc1C
InChIInChI=1S/C9H11NO2.C8H11NO.C8H9NO.C7H5BrClNO2/c1-6-4-8(9(11)12-3)5-10-7(6)2;2*1-6-3-8(5-10)4-9-7(6)2;1-12-7(11)4-2-5(8)6(9)10-3-4/h4-5H,1-3H3;3-4,10H,5H2,1-2H3;3-5H,1-2H3;2-3H,1H3
InChIKeyHVYCILITCROAQV-UHFFFAOYSA-N
XLogP6.47
TPSA141.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.02
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate?
The IUPAC name of 5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate (CID 158603602) is 5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for 5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for 5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate is COC(=O)c1cnc(C)c(C)c1.COC(=O)c1cnc(Cl)c(Br)c1.Cc1cc(C=O)cnc1C.Cc1cc(CO)cnc1C.
What is the InChIKey of 5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate?
The InChIKey is HVYCILITCROAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C8H11NO.C8H9NO.C7H5BrClNO2/c1-6-4-8(9(11)12-3)5-10-7(6)2;2*1-6-3-8(5-10)4-9-7(6)2;1-12-7(11)4-2-5(8)6(9)10-3-4/h4-5H,1-3H3;3-4,10H,5H2,1-2H3;3-5H,1-2H3;2-3H,1H3.
What are the key properties of 5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate?
5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate has a molecular weight of 688.02 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 158603602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).