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

C13H14BrNO2 — CID 114896035

IUPAC5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESCC1=CCN(c2ccc(Br)cc2C(=O)O)CC1
InChIInChI=1S/C13H14BrNO2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13(16)17/h2-4,8H,5-7H2,1H3,(H,16,17)
InChIKeyJYXLVYGHADEEPH-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.30
Rot. Bonds2

About 5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid

5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid (PubChem CID 114896035) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
PubChem CID114896035
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESCC1=CCN(c2ccc(Br)cc2C(=O)O)CC1
InChIInChI=1S/C13H14BrNO2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13(16)17/h2-4,8H,5-7H2,1H3,(H,16,17)
InChIKeyJYXLVYGHADEEPH-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.30
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

[4-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]methanol
CID 114411385
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
CID 114490048
5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79694751
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 114895756
5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid
CID 114061337
1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine
CID 114410367
5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114896030
5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
CID 114895868
5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 106318917
5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid
CID 114896062
[4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103925363

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The IUPAC name of 5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid (CID 114896035) is 5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The canonical SMILES for 5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid is CC1=CCN(c2ccc(Br)cc2C(=O)O)CC1.
What is the InChIKey of 5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The InChIKey is JYXLVYGHADEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13(16)17/h2-4,8H,5-7H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid has a molecular weight of 296.16 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid is sourced from PubChem (CID 114896035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).