2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid

C13H10BrNO4 — CID 70072066

IUPAC2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid
SMILESCCC=C(C(=O)O)N1C(=O)c2cccc(Br)c2C1=O
InChIInChI=1S/C13H10BrNO4/c1-2-4-9(13(18)19)15-11(16)7-5-3-6-8(14)10(7)12(15)17/h3-6H,2H2,1H3,(H,18,19)
InChIKeyWQETYWDZTGCMOY-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.42
Rot. Bonds3

About 2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid

2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid (PubChem CID 70072066) has the molecular formula C13H10BrNO4 and a molecular weight of 324.13 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid.

Molecular Properties

Compound Name2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid
PubChem CID70072066
Molecular FormulaC13H10BrNO4
Molecular Weight324.13 g/mol
Exact Mass322.98
IUPAC Name2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid
SMILESCCC=C(C(=O)O)N1C(=O)c2cccc(Br)c2C1=O
InChIInChI=1S/C13H10BrNO4/c1-2-4-9(13(18)19)15-11(16)7-5-3-6-8(14)10(7)12(15)17/h3-6H,2H2,1H3,(H,18,19)
InChIKeyWQETYWDZTGCMOY-UHFFFAOYSA-N
XLogP2.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid?
The IUPAC name of 2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid (CID 70072066) is 2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid.
What is the SMILES notation for 2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid?
The canonical SMILES for 2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid is CCC=C(C(=O)O)N1C(=O)c2cccc(Br)c2C1=O.
What is the InChIKey of 2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid?
The InChIKey is WQETYWDZTGCMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4/c1-2-4-9(13(18)19)15-11(16)7-5-3-6-8(14)10(7)12(15)17/h3-6H,2H2,1H3,(H,18,19).
What are the key properties of 2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid?
2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid has a molecular weight of 324.13 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid is sourced from PubChem (CID 70072066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).