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

C12H12BrNO2 — CID 114411186

IUPAC4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1N1CC=CCC1
InChIInChI=1S/C12H12BrNO2/c13-9-4-5-10(12(15)16)11(8-9)14-6-2-1-3-7-14/h1-2,4-5,8H,3,6-7H2,(H,15,16)
InChIKeyWTFLILZKEBAJCV-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.91
Rot. Bonds2

About 4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid

4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid (PubChem CID 114411186) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
PubChem CID114411186
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1N1CC=CCC1
InChIInChI=1S/C12H12BrNO2/c13-9-4-5-10(12(15)16)11(8-9)14-6-2-1-3-7-14/h1-2,4-5,8H,3,6-7H2,(H,15,16)
InChIKeyWTFLILZKEBAJCV-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

1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone
CID 114410216
2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid
CID 79695253
2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid
CID 114411185
2-(8-azaspiro[4.5]decan-8-yl)-4-bromobenzoic acid
CID 63535654
4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63163842
4-(3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid
CID 114410062
4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
CID 63170298
4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid
CID 79091572
3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 102823449
4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 63535829
2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid
CID 102736530
4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 141421891

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The IUPAC name of 4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid (CID 114411186) is 4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The canonical SMILES for 4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid is O=C(O)c1ccc(Br)cc1N1CC=CCC1.
What is the InChIKey of 4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The InChIKey is WTFLILZKEBAJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-9-4-5-10(12(15)16)11(8-9)14-6-2-1-3-7-14/h1-2,4-5,8H,3,6-7H2,(H,15,16).
What are the key properties of 4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
4-bromo-2-(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 4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid is sourced from PubChem (CID 114411186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).