cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid

C13H9NO6 — CID 95989830

IUPACcis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@]1(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9NO6/c15-9-6-3-1-2-4-7(6)10(16)14(9)13(12(19)20)5-8(13)11(17)18/h1-4,8H,5H2,(H,17,18)(H,19,20)/t8-,13-/m1/s1
InChIKeyHFDITUNDDSWCNI-AMIZOPFISA-N
MW275.22 g/mol
LogP0.21
Rot. Bonds3

About cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid

cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid (PubChem CID 95989830) has the molecular formula C13H9NO6 and a molecular weight of 275.22 g/mol. Its IUPAC name is cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid
PubChem CID95989830
Molecular FormulaC13H9NO6
Molecular Weight275.22 g/mol
Exact Mass275.04
IUPAC Namecis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@]1(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9NO6/c15-9-6-3-1-2-4-7(6)10(16)14(9)13(12(19)20)5-8(13)11(17)18/h1-4,8H,5H2,(H,17,18)(H,19,20)/t8-,13-/m1/s1
InChIKeyHFDITUNDDSWCNI-AMIZOPFISA-N
XLogP0.21
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid?
The IUPAC name of cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid (CID 95989830) is cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid.
What is the SMILES notation for cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid?
The canonical SMILES for cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid is O=C(O)[C@H]1C[C@@]1(C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid?
The InChIKey is HFDITUNDDSWCNI-AMIZOPFISA-N. The full InChI is InChI=1S/C13H9NO6/c15-9-6-3-1-2-4-7(6)10(16)14(9)13(12(19)20)5-8(13)11(17)18/h1-4,8H,5H2,(H,17,18)(H,19,20)/t8-,13-/m1/s1.
What are the key properties of cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid?
cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid has a molecular weight of 275.22 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid is sourced from PubChem (CID 95989830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).