5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid

C13H12BrFN2O4 — CID 146547410

IUPAC5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)N1Cc2c(Br)cc(F)cc2C1=O
InChIInChI=1S/C13H12BrFN2O4/c14-9-4-6(15)3-7-8(9)5-17(13(7)21)10(12(16)20)1-2-11(18)19/h3-4,10H,1-2,5H2,(H2,16,20)(H,18,19)
InChIKeyUVTDNOPRRKCBSI-UHFFFAOYSA-N
MW359.15 g/mol
LogP1.26
Rot. Bonds5

About 5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid

5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid (PubChem CID 146547410) has the molecular formula C13H12BrFN2O4 and a molecular weight of 359.15 g/mol. Its IUPAC name is 5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
PubChem CID146547410
Molecular FormulaC13H12BrFN2O4
Molecular Weight359.15 g/mol
Exact Mass358.00
IUPAC Name5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)N1Cc2c(Br)cc(F)cc2C1=O
InChIInChI=1S/C13H12BrFN2O4/c14-9-4-6(15)3-7-8(9)5-17(13(7)21)10(12(16)20)1-2-11(18)19/h3-4,10H,1-2,5H2,(H2,16,20)(H,18,19)
InChIKeyUVTDNOPRRKCBSI-UHFFFAOYSA-N
XLogP1.26
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.15
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid (CID 146547410) is 5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid is NC(=O)C(CCC(=O)O)N1Cc2c(Br)cc(F)cc2C1=O.
What is the InChIKey of 5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid?
The InChIKey is UVTDNOPRRKCBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O4/c14-9-4-6(15)3-7-8(9)5-17(13(7)21)10(12(16)20)1-2-11(18)19/h3-4,10H,1-2,5H2,(H2,16,20)(H,18,19).
What are the key properties of 5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid?
5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid has a molecular weight of 359.15 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid is sourced from PubChem (CID 146547410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).