2-bromo-3-ethylpyridine-4-carboxylic acid

C8H8BrNO2 — CID 52911016

IUPAC2-bromo-3-ethylpyridine-4-carboxylic acid
SMILESCCc1c(C(=O)O)ccnc1Br
InChIInChI=1S/C8H8BrNO2/c1-2-5-6(8(11)12)3-4-10-7(5)9/h3-4H,2H2,1H3,(H,11,12)
InChIKeyJHFCQBOGRQVCHS-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.10
Rot. Bonds2

About 2-bromo-3-ethylpyridine-4-carboxylic acid

2-bromo-3-ethylpyridine-4-carboxylic acid (PubChem CID 52911016) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 2-bromo-3-ethylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-3-ethylpyridine-4-carboxylic acid
PubChem CID52911016
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name2-bromo-3-ethylpyridine-4-carboxylic acid
SMILESCCc1c(C(=O)O)ccnc1Br
InChIInChI=1S/C8H8BrNO2/c1-2-5-6(8(11)12)3-4-10-7(5)9/h3-4H,2H2,1H3,(H,11,12)
InChIKeyJHFCQBOGRQVCHS-UHFFFAOYSA-N
XLogP2.10
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid
CID 118990825
3-ethyl-2-(4-hydroxybutylcarbamoyl)pyridine-4-carboxylic acid
CID 172748768
2-bromo-3-ethyl-4-methylbenzoic acid
CID 123294230
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
7-bromo-1-ethylnaphthalene-2-carboxylic acid
CID 115057709
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
6-ethyl-5H-cyclopenta[b]pyridine-4-carboxylic acid
CID 160512753
6-ethylquinoline-4-carboxylic acid
CID 83527113
4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
CID 172833570

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-ethylpyridine-4-carboxylic acid?
The IUPAC name of 2-bromo-3-ethylpyridine-4-carboxylic acid (CID 52911016) is 2-bromo-3-ethylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-bromo-3-ethylpyridine-4-carboxylic acid?
The canonical SMILES for 2-bromo-3-ethylpyridine-4-carboxylic acid is CCc1c(C(=O)O)ccnc1Br.
What is the InChIKey of 2-bromo-3-ethylpyridine-4-carboxylic acid?
The InChIKey is JHFCQBOGRQVCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-2-5-6(8(11)12)3-4-10-7(5)9/h3-4H,2H2,1H3,(H,11,12).
What are the key properties of 2-bromo-3-ethylpyridine-4-carboxylic acid?
2-bromo-3-ethylpyridine-4-carboxylic acid has a molecular weight of 230.06 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-ethylpyridine-4-carboxylic acid is sourced from PubChem (CID 52911016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).