1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione

C13H12BrNO4 — CID 171860969

IUPAC1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(C(O)C(O)CBr)cc1
InChIInChI=1S/C13H12BrNO4/c14-7-10(16)13(19)8-1-3-9(4-2-8)15-11(17)5-6-12(15)18/h1-6,10,13,16,19H,7H2
InChIKeyUAIBCTHHXKKBFE-UHFFFAOYSA-N
MW326.15 g/mol
LogP0.91
Rot. Bonds4

About 1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione

1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione (PubChem CID 171860969) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione
PubChem CID171860969
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(C(O)C(O)CBr)cc1
InChIInChI=1S/C13H12BrNO4/c14-7-10(16)13(19)8-1-3-9(4-2-8)15-11(17)5-6-12(15)18/h1-6,10,13,16,19H,7H2
InChIKeyUAIBCTHHXKKBFE-UHFFFAOYSA-N
XLogP0.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione
CID 149391742
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]ethyl]phenyl]pyrrole-2,5-dione
CID 20502008
3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol
CID 171860740
4-(3-bromo-1,2-dihydroxypropyl)benzamide
CID 171860109
1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-methylpentan-2-yl]phenyl]pyrrole-2,5-dione
CID 70559199
4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride
CID 171860298
9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887620
[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea
CID 171860379
N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide
CID 118474719
2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid
CID 171860845
1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione
CID 155460089

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione (CID 171860969) is 1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(C(O)C(O)CBr)cc1.
What is the InChIKey of 1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione?
The InChIKey is UAIBCTHHXKKBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c14-7-10(16)13(19)8-1-3-9(4-2-8)15-11(17)5-6-12(15)18/h1-6,10,13,16,19H,7H2.
What are the key properties of 1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione?
1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione has a molecular weight of 326.15 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 171860969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).