3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid

C13H16BrNO2 — CID 45072132

IUPAC3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C13H16BrNO2/c1-9-4-6-15(7-5-9)12-3-2-10(13(16)17)8-11(12)14/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyOZGVMRNJOFLCSG-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.38
Rot. Bonds2

About 3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid

3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid (PubChem CID 45072132) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
PubChem CID45072132
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C13H16BrNO2/c1-9-4-6-15(7-5-9)12-3-2-10(13(16)17)8-11(12)14/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyOZGVMRNJOFLCSG-UHFFFAOYSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 82801317
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309
3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid
CID 79694889
3-bromo-4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748535
3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 82787750
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid
CID 82785371
3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 168601780
(1S)-1-[3-bromo-4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935793
4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide
CID 82809851
5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807368
3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid
CID 82800705

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid (CID 45072132) is 3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid is CC1CCN(c2ccc(C(=O)O)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is OZGVMRNJOFLCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-4-6-15(7-5-9)12-3-2-10(13(16)17)8-11(12)14/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid?
3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 45072132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).