5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid

C8H6BrNO3 — CID 134259081

IUPAC5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(Br)c(C=O)c1C(=O)O
InChIInChI=1S/C8H6BrNO3/c1-4-7(8(12)13)5(3-11)6(9)2-10-4/h2-3H,1H3,(H,12,13)
InChIKeyKVHYKGBULUNARV-UHFFFAOYSA-N
MW244.04 g/mol
LogP1.66
Rot. Bonds2

About 5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid

5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid (PubChem CID 134259081) has the molecular formula C8H6BrNO3 and a molecular weight of 244.04 g/mol. Its IUPAC name is 5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid
PubChem CID134259081
Molecular FormulaC8H6BrNO3
Molecular Weight244.04 g/mol
Exact Mass242.95
IUPAC Name5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(Br)c(C=O)c1C(=O)O
InChIInChI=1S/C8H6BrNO3/c1-4-7(8(12)13)5(3-11)6(9)2-10-4/h2-3H,1H3,(H,12,13)
InChIKeyKVHYKGBULUNARV-UHFFFAOYSA-N
XLogP1.66
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.04
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-bromo-2-methylpyridine-3-carboxylic acid
CID 142411645
5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid
CID 171619775
2,3,4,5-tetrabromo-6-formylbenzoic acid
CID 54303767
2-amino-5-bromo-4-methylpyridine-3-carboxylic acid;hydrobromide
CID 57358282
4-(difluoromethyl)-5-fluoro-2-methylpyridine-3-carboxylic acid
CID 118812572
5-bromo-3-chloro-2-fluoropyridine-4-carbaldehyde
CID 131583731
2-acetyl-3,6-dibromobenzaldehyde
CID 171008507
5-bromo-2-chloro-4-methylpyridine-3-carboxylic acid;nitrous acid
CID 175334729
2,4,5-tribromopyridine-3-carbaldehyde
CID 169113247
5-fluoro-4-formyl-2-methoxypyridine-3-carboxylic acid
CID 151287793
5-bromo-2-chloro-3-fluoropyridine-4-carbaldehyde
CID 131322690
4-bromo-5-chloro-6-methylpyridine-3-carboxylic acid
CID 71757352

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid (CID 134259081) is 5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid is Cc1ncc(Br)c(C=O)c1C(=O)O.
What is the InChIKey of 5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid?
The InChIKey is KVHYKGBULUNARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO3/c1-4-7(8(12)13)5(3-11)6(9)2-10-4/h2-3H,1H3,(H,12,13).
What are the key properties of 5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid?
5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid has a molecular weight of 244.04 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-formyl-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 134259081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).