[4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate

C14H12BrNO4 — CID 101372829

IUPAC[4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate
SMILESCCC(Br)C(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H12BrNO4/c1-2-11(15)14(19)20-10-5-3-9(4-6-10)16-12(17)7-8-13(16)18/h3-8,11H,2H2,1H3
InChIKeyBZFNVQAQWBUWTF-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.19
Rot. Bonds4

About [4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate

[4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate (PubChem CID 101372829) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate
PubChem CID101372829
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name[4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate
SMILESCCC(Br)C(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H12BrNO4/c1-2-11(15)14(19)20-10-5-3-9(4-6-10)16-12(17)7-8-13(16)18/h3-8,11H,2H2,1H3
InChIKeyBZFNVQAQWBUWTF-UHFFFAOYSA-N
XLogP2.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate?
The IUPAC name of [4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate (CID 101372829) is [4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate.
What is the SMILES notation for [4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate?
The canonical SMILES for [4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate is CCC(Br)C(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of [4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate?
The InChIKey is BZFNVQAQWBUWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-2-11(15)14(19)20-10-5-3-9(4-6-10)16-12(17)7-8-13(16)18/h3-8,11H,2H2,1H3.
What are the key properties of [4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate?
[4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate has a molecular weight of 338.16 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate is sourced from PubChem (CID 101372829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).