5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid

C13H11BrF2N2O4 — CID 146571559

IUPAC5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)N1Cc2c(cc(F)c(F)c2Br)C1=O
InChIInChI=1S/C13H11BrF2N2O4/c14-10-6-4-18(8(12(17)21)1-2-9(19)20)13(22)5(6)3-7(15)11(10)16/h3,8H,1-2,4H2,(H2,17,21)(H,19,20)
InChIKeyKFOHEIDDMQXHDS-UHFFFAOYSA-N
MW377.14 g/mol
LogP1.40
Rot. Bonds5

About 5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid

5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid (PubChem CID 146571559) has the molecular formula C13H11BrF2N2O4 and a molecular weight of 377.14 g/mol. Its IUPAC name is 5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
PubChem CID146571559
Molecular FormulaC13H11BrF2N2O4
Molecular Weight377.14 g/mol
Exact Mass375.99
IUPAC Name5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)N1Cc2c(cc(F)c(F)c2Br)C1=O
InChIInChI=1S/C13H11BrF2N2O4/c14-10-6-4-18(8(12(17)21)1-2-9(19)20)13(22)5(6)3-7(15)11(10)16/h3,8H,1-2,4H2,(H2,17,21)(H,19,20)
InChIKeyKFOHEIDDMQXHDS-UHFFFAOYSA-N
XLogP1.40
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.14
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid (CID 146571559) is 5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid is NC(=O)C(CCC(=O)O)N1Cc2c(cc(F)c(F)c2Br)C1=O.
What is the InChIKey of 5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid?
The InChIKey is KFOHEIDDMQXHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O4/c14-10-6-4-18(8(12(17)21)1-2-9(19)20)13(22)5(6)3-7(15)11(10)16/h3,8H,1-2,4H2,(H2,17,21)(H,19,20).
What are the key properties of 5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid?
5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid has a molecular weight of 377.14 g/mol, XLogP of 1.40, 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-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid is sourced from PubChem (CID 146571559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).