methyl 6-bromo-2-formylpyridine-3-carboxylate

C8H6BrNO3 — CID 112757160

IUPACmethyl 6-bromo-2-formylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Br)nc1C=O
InChIInChI=1S/C8H6BrNO3/c1-13-8(12)5-2-3-7(9)10-6(5)4-11/h2-4H,1H3
InChIKeyGFUKCSCIVWEESL-UHFFFAOYSA-N
MW244.04 g/mol
LogP1.44
Rot. Bonds2

About methyl 6-bromo-2-formylpyridine-3-carboxylate

methyl 6-bromo-2-formylpyridine-3-carboxylate (PubChem CID 112757160) has the molecular formula C8H6BrNO3 and a molecular weight of 244.04 g/mol. Its IUPAC name is methyl 6-bromo-2-formylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-formylpyridine-3-carboxylate
PubChem CID112757160
Molecular FormulaC8H6BrNO3
Molecular Weight244.04 g/mol
Exact Mass242.95
IUPAC Namemethyl 6-bromo-2-formylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Br)nc1C=O
InChIInChI=1S/C8H6BrNO3/c1-13-8(12)5-2-3-7(9)10-6(5)4-11/h2-4H,1H3
InChIKeyGFUKCSCIVWEESL-UHFFFAOYSA-N
XLogP1.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.04
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-bromo-2-tert-butylpyridine-3-carboxylate
CID 126628889
methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 171028986
ethyl 2-formyl-6-methylpyridine-3-carboxylate
CID 112757143
ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate
CID 169269843
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
6-bromo-2-methoxypyridine-3-carboxylic acid
CID 71303922
methyl 1-formyl-3-methylimidazo[1,5-a]pyridine-8-carboxylate
CID 83836379
methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506
methyl 2-amino-6-(formamidomethyl)pyridine-3-carboxylate
CID 156808956
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-formylpyridine-3-carboxylate?
The IUPAC name of methyl 6-bromo-2-formylpyridine-3-carboxylate (CID 112757160) is methyl 6-bromo-2-formylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-formylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2-formylpyridine-3-carboxylate is COC(=O)c1ccc(Br)nc1C=O.
What is the InChIKey of methyl 6-bromo-2-formylpyridine-3-carboxylate?
The InChIKey is GFUKCSCIVWEESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO3/c1-13-8(12)5-2-3-7(9)10-6(5)4-11/h2-4H,1H3.
What are the key properties of methyl 6-bromo-2-formylpyridine-3-carboxylate?
methyl 6-bromo-2-formylpyridine-3-carboxylate has a molecular weight of 244.04 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-formylpyridine-3-carboxylate is sourced from PubChem (CID 112757160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).