3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid

C13H15BrO5 — CID 174490761

IUPAC3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid
SMILESCC(C(=O)O)C(=O)c1cccc(Br)c1.CCC(=O)O
InChIInChI=1S/C10H9BrO3.C3H6O2/c1-6(10(13)14)9(12)7-3-2-4-8(11)5-7;1-2-3(4)5/h2-6H,1H3,(H,13,14);2H2,1H3,(H,4,5)
InChIKeyRTHWPSILPHWOEI-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.83
Rot. Bonds4

About 3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid

3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid (PubChem CID 174490761) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid
PubChem CID174490761
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Name3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid
SMILESCC(C(=O)O)C(=O)c1cccc(Br)c1.CCC(=O)O
InChIInChI=1S/C10H9BrO3.C3H6O2/c1-6(10(13)14)9(12)7-3-2-4-8(11)5-7;1-2-3(4)5/h2-6H,1H3,(H,13,14);2H2,1H3,(H,4,5)
InChIKeyRTHWPSILPHWOEI-UHFFFAOYSA-N
XLogP2.83
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413670
1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione
CID 114079049
3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924246
1-(3-bromophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923114
1-(3-bromophenyl)-2,2-dichloroethanone
CID 15937137
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-bromophenyl)-2,2-difluoroethanone
CID 86650253
3-bromobenzoic acid;ethane
CID 143530590
5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 82684044
1-(3-bromophenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 116924027
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
2-[4-(3-bromobenzoyl)phenyl]propanoic acid
CID 84609538

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid (CID 174490761) is 3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid is CC(C(=O)O)C(=O)c1cccc(Br)c1.CCC(=O)O.
What is the InChIKey of 3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid?
The InChIKey is RTHWPSILPHWOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3.C3H6O2/c1-6(10(13)14)9(12)7-3-2-4-8(11)5-7;1-2-3(4)5/h2-6H,1H3,(H,13,14);2H2,1H3,(H,4,5).
What are the key properties of 3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid?
3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid has a molecular weight of 331.16 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid is sourced from PubChem (CID 174490761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).