2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid

C14H11Br2NO4 — CID 135273333

IUPAC2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)N2C(=O)C(Br)=C(Br)C2=O)cc1
InChIInChI=1S/C14H11Br2NO4/c1-7-2-4-8(5-3-7)6-9(14(20)21)17-12(18)10(15)11(16)13(17)19/h2-5,9H,6H2,1H3,(H,20,21)
InChIKeyMNHGXTSCBCFCQT-UHFFFAOYSA-N
MW417.05 g/mol
LogP2.36
Rot. Bonds4

About 2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid

2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid (PubChem CID 135273333) has the molecular formula C14H11Br2NO4 and a molecular weight of 417.05 g/mol. Its IUPAC name is 2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid
PubChem CID135273333
Molecular FormulaC14H11Br2NO4
Molecular Weight417.05 g/mol
Exact Mass414.91
IUPAC Name2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)N2C(=O)C(Br)=C(Br)C2=O)cc1
InChIInChI=1S/C14H11Br2NO4/c1-7-2-4-8(5-3-7)6-9(14(20)21)17-12(18)10(15)11(16)13(17)19/h2-5,9H,6H2,1H3,(H,20,21)
InChIKeyMNHGXTSCBCFCQT-UHFFFAOYSA-N
XLogP2.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.05
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
CID 67791576
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 146201500
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752631
2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752649
2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 5340837
3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 12988107
(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60794341
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid (CID 135273333) is 2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid is Cc1ccc(CC(C(=O)O)N2C(=O)C(Br)=C(Br)C2=O)cc1.
What is the InChIKey of 2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid?
The InChIKey is MNHGXTSCBCFCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO4/c1-7-2-4-8(5-3-7)6-9(14(20)21)17-12(18)10(15)11(16)13(17)19/h2-5,9H,6H2,1H3,(H,20,21).
What are the key properties of 2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid?
2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid has a molecular weight of 417.05 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 135273333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).