2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid

C12H15BrO3 — CID 83043357

IUPAC2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1ccccc1Br
InChIInChI=1S/C12H15BrO3/c1-2-5-9(12(15)16)11(14)8-6-3-4-7-10(8)13/h3-4,6-7,9,11,14H,2,5H2,1H3,(H,15,16)
InChIKeyYZWAZOHNZLBVIA-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.98
Rot. Bonds5

About 2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid

2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid (PubChem CID 83043357) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid
PubChem CID83043357
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1ccccc1Br
InChIInChI=1S/C12H15BrO3/c1-2-5-9(12(15)16)11(14)8-6-3-4-7-10(8)13/h3-4,6-7,9,11,14H,2,5H2,1H3,(H,15,16)
InChIKeyYZWAZOHNZLBVIA-UHFFFAOYSA-N
XLogP2.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 83042460
2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62398436
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid
CID 83043675
ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
2-(2-bromophenyl)-5,5-dimethylhexanoic acid
CID 79439814
(3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one
CID 11543647
1-(2-bromophenyl)-1-hydroxybutan-2-one
CID 51032688
2-(2,6-dibromoanilino)pentanoic acid
CID 107598874
2-(2-bromophenyl)-4-propylsulfonylbutanoic acid
CID 106727852
4-[(2-chlorophenyl)-hydroxymethyl]nonan-5-one
CID 15416358
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid
CID 83042561

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid?
The IUPAC name of 2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid (CID 83043357) is 2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid is CCCC(C(=O)O)C(O)c1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid?
The InChIKey is YZWAZOHNZLBVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-2-5-9(12(15)16)11(14)8-6-3-4-7-10(8)13/h3-4,6-7,9,11,14H,2,5H2,1H3,(H,15,16).
What are the key properties of 2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid?
2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid has a molecular weight of 287.15 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid is sourced from PubChem (CID 83043357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).