5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate

C19H13Br3Cl3N3O4 — CID 158082250

IUPAC5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1Cl.O=Cc1ncc(Br)cc1Cl.OCc1ncc(Br)cc1Cl
InChIInChI=1S/C7H5BrClNO2.C6H5BrClNO.C6H3BrClNO/c1-12-7(11)6-5(9)2-4(8)3-10-6;2*7-4-1-5(8)6(3-10)9-2-4/h2-3H,1H3;1-2,10H,3H2;1-3H
InChIKeyFNCCWSYLZUNLLM-UHFFFAOYSA-N
MW693.40 g/mol
LogP6.58
Rot. Bonds3

About 5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate

5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate (PubChem CID 158082250) has the molecular formula C19H13Br3Cl3N3O4 and a molecular weight of 693.40 g/mol. Its IUPAC name is 5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate
PubChem CID158082250
Molecular FormulaC19H13Br3Cl3N3O4
Molecular Weight693.40 g/mol
Exact Mass688.75
IUPAC Name5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1Cl.O=Cc1ncc(Br)cc1Cl.OCc1ncc(Br)cc1Cl
InChIInChI=1S/C7H5BrClNO2.C6H5BrClNO.C6H3BrClNO/c1-12-7(11)6-5(9)2-4(8)3-10-6;2*7-4-1-5(8)6(3-10)9-2-4/h2-3H,1H3;1-2,10H,3H2;1-3H
InChIKeyFNCCWSYLZUNLLM-UHFFFAOYSA-N
XLogP6.58
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.40
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-bromo-5-chloropyridine-2-carboxylate
CID 46311198
Methyl 5-bromo-3-chloropyridine-2-carboxylate
CID 46311201
Ethyl 5-bromo-3-chloropicolinate
CID 46311457
4-Chloropyridine-2-carboxylic acid;methyl 4-chloropyridine-2-carboxylate
CID 157913726
5-Bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate
CID 158463662
Methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate
CID 158754543
5-Bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate
CID 159074641
5-Bromo-2-methylpyridine;5-bromopyridine-2-carboxylic acid;ethyl 5-bromopyridine-2-carboxylate
CID 159192438
3-Chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate
CID 159299692
Ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate
CID 159707151
4-Iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate
CID 159802172
(4-Bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate
CID 159884925

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate?
The IUPAC name of 5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate (CID 158082250) is 5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate.
What is the SMILES notation for 5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate?
The canonical SMILES for 5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate is COC(=O)c1ncc(Br)cc1Cl.O=Cc1ncc(Br)cc1Cl.OCc1ncc(Br)cc1Cl.
What is the InChIKey of 5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate?
The InChIKey is FNCCWSYLZUNLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNO2.C6H5BrClNO.C6H3BrClNO/c1-12-7(11)6-5(9)2-4(8)3-10-6;2*7-4-1-5(8)6(3-10)9-2-4/h2-3H,1H3;1-2,10H,3H2;1-3H.
What are the key properties of 5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate?
5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate has a molecular weight of 693.40 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate is sourced from PubChem (CID 158082250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).