2-(3-bromophenyl)pentanedioic acid

C11H11BrO4 — CID 82160246

IUPAC2-(3-bromophenyl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C11H11BrO4/c12-8-3-1-2-7(6-8)9(11(15)16)4-5-10(13)14/h1-3,6,9H,4-5H2,(H,13,14)(H,15,16)
InChIKeyKBNIYTPCUSOTCR-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.48
Rot. Bonds5

About 2-(3-bromophenyl)pentanedioic acid

2-(3-bromophenyl)pentanedioic acid (PubChem CID 82160246) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-(3-bromophenyl)pentanedioic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)pentanedioic acid
PubChem CID82160246
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-(3-bromophenyl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C11H11BrO4/c12-8-3-1-2-7(6-8)9(11(15)16)4-5-10(13)14/h1-3,6,9H,4-5H2,(H,13,14)(H,15,16)
InChIKeyKBNIYTPCUSOTCR-UHFFFAOYSA-N
XLogP2.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-4-hydroxybutanoic acid
CID 79440872
4-(3-bromophenyl)-4-chlorobutanoic acid
CID 103440218
2-(3-nitrophenyl)pentanedioic acid
CID 18546305
2-(3-bromophenyl)-3-(2,6-difluorophenyl)propanoic acid
CID 114930828
2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid
CID 79441100
4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid
CID 67211572
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064
2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid
CID 112641517
2-(3-bromophenyl)-2-hydroxyacetic acid
CID 2757028
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid
CID 69075304

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)pentanedioic acid?
The IUPAC name of 2-(3-bromophenyl)pentanedioic acid (CID 82160246) is 2-(3-bromophenyl)pentanedioic acid.
What is the SMILES notation for 2-(3-bromophenyl)pentanedioic acid?
The canonical SMILES for 2-(3-bromophenyl)pentanedioic acid is O=C(O)CCC(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)pentanedioic acid?
The InChIKey is KBNIYTPCUSOTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c12-8-3-1-2-7(6-8)9(11(15)16)4-5-10(13)14/h1-3,6,9H,4-5H2,(H,13,14)(H,15,16).
What are the key properties of 2-(3-bromophenyl)pentanedioic acid?
2-(3-bromophenyl)pentanedioic acid has a molecular weight of 287.11 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)pentanedioic acid is sourced from PubChem (CID 82160246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).