(1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate

C17H12BrNO4 — CID 142436767

IUPAC(1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate
SMILESO=C(CCc1ccccc1Br)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12BrNO4/c18-14-8-4-1-5-11(14)9-10-15(20)23-19-16(21)12-6-2-3-7-13(12)17(19)22/h1-8H,9-10H2
InChIKeyGNPCXHYXLIVDNS-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.14
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate

(1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate (PubChem CID 142436767) has the molecular formula C17H12BrNO4 and a molecular weight of 374.19 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate
PubChem CID142436767
Molecular FormulaC17H12BrNO4
Molecular Weight374.19 g/mol
Exact Mass372.99
IUPAC Name(1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate
SMILESO=C(CCc1ccccc1Br)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12BrNO4/c18-14-8-4-1-5-11(14)9-10-15(20)23-19-16(21)12-6-2-3-7-13(12)17(19)22/h1-8H,9-10H2
InChIKeyGNPCXHYXLIVDNS-UHFFFAOYSA-N
XLogP3.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate (CID 142436767) is (1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate is O=C(CCc1ccccc1Br)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate?
The InChIKey is GNPCXHYXLIVDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4/c18-14-8-4-1-5-11(14)9-10-15(20)23-19-16(21)12-6-2-3-7-13(12)17(19)22/h1-8H,9-10H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate?
(1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate has a molecular weight of 374.19 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 3-(2-bromophenyl)propanoate is sourced from PubChem (CID 142436767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).