3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid

C12H12BrNO2 — CID 102823449

IUPAC3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(N2CC=CCC2)c1
InChIInChI=1S/C12H12BrNO2/c13-10-6-9(12(15)16)7-11(8-10)14-4-2-1-3-5-14/h1-2,6-8H,3-5H2,(H,15,16)
InChIKeyCKJHAXAEUBWYQY-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.91
Rot. Bonds2

About 3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid

3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid (PubChem CID 102823449) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
PubChem CID102823449
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(N2CC=CCC2)c1
InChIInChI=1S/C12H12BrNO2/c13-10-6-9(12(15)16)7-11(8-10)14-4-2-1-3-5-14/h1-2,6-8H,3-5H2,(H,15,16)
InChIKeyCKJHAXAEUBWYQY-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(azocan-1-yl)-5-bromobenzoic acid
CID 102822660
4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114410061
3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid
CID 102822638
3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid
CID 102822848
3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid
CID 102970726
3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 102822945
3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
CID 102822950
4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114411186
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
CID 122230788
2-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyridine-4-carboxylic acid
CID 114410077
methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate
CID 91586710
1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone
CID 114410216

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The IUPAC name of 3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid (CID 102823449) is 3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid is O=C(O)c1cc(Br)cc(N2CC=CCC2)c1.
What is the InChIKey of 3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The InChIKey is CKJHAXAEUBWYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-10-6-9(12(15)16)7-11(8-10)14-4-2-1-3-5-14/h1-2,6-8H,3-5H2,(H,15,16).
What are the key properties of 3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid has a molecular weight of 282.14 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid is sourced from PubChem (CID 102823449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).