2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid

C15H11BrN2O3 — CID 107517250

IUPAC2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)c1ncccc1Br)C2
InChIInChI=1S/C15H11BrN2O3/c16-12-2-1-5-17-13(12)14(19)18-7-10-4-3-9(15(20)21)6-11(10)8-18/h1-6H,7-8H2,(H,20,21)
InChIKeyHXHFIVZYVKWQQY-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.70
Rot. Bonds2

About 2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 107517250) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID107517250
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)c1ncccc1Br)C2
InChIInChI=1S/C15H11BrN2O3/c16-12-2-1-5-17-13(12)14(19)18-7-10-4-3-9(15(20)21)6-11(10)8-18/h1-6H,7-8H2,(H,20,21)
InChIKeyHXHFIVZYVKWQQY-UHFFFAOYSA-N
XLogP2.70
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 66715242
(3-bromo-2-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 107517750
1-(3-bromopyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107517086
2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997138
2-(5-methylpyrazine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997269
2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid
CID 107517070
2-(1,2-oxazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997286
2-[1-(3-bromopyridine-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 107517164
1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid
CID 107517094
(3-bromo-2-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 107517939
2-(2-oxo-1H-pyridine-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997152
2-(2,3-dimethylquinoxaline-6-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 146095795

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 107517250) is 2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C(=O)c1ncccc1Br)C2.
What is the InChIKey of 2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is HXHFIVZYVKWQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-12-2-1-5-17-13(12)14(19)18-7-10-4-3-9(15(20)21)6-11(10)8-18/h1-6H,7-8H2,(H,20,21).
What are the key properties of 2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 347.17 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopyridine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 107517250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).