dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate

C12H10ClNO5 — CID 125471489

IUPACdimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)NC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H10ClNO5/c1-18-10(16)12(11(17)19-2)8-5-6(13)3-4-7(8)9(15)14-12/h3-5H,1-2H3,(H,14,15)
InChIKeyFFUJSKAPIUUANK-UHFFFAOYSA-N
MW283.67 g/mol
LogP0.62
Rot. Bonds2

About dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate

dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate (PubChem CID 125471489) has the molecular formula C12H10ClNO5 and a molecular weight of 283.67 g/mol. Its IUPAC name is dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate
PubChem CID125471489
Molecular FormulaC12H10ClNO5
Molecular Weight283.67 g/mol
Exact Mass283.02
IUPAC Namedimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)NC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H10ClNO5/c1-18-10(16)12(11(17)19-2)8-5-6(13)3-4-7(8)9(15)14-12/h3-5H,1-2H3,(H,14,15)
InChIKeyFFUJSKAPIUUANK-UHFFFAOYSA-N
XLogP0.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate?
The IUPAC name of dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate (CID 125471489) is dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate?
The canonical SMILES for dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)NC(=O)c2ccc(Cl)cc21.
What is the InChIKey of dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate?
The InChIKey is FFUJSKAPIUUANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO5/c1-18-10(16)12(11(17)19-2)8-5-6(13)3-4-7(8)9(15)14-12/h3-5H,1-2H3,(H,14,15).
What are the key properties of dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate?
dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate has a molecular weight of 283.67 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate is sourced from PubChem (CID 125471489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).