3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate

C18H19ClNO6P — CID 174943812

IUPAC3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate
SMILESO=C1CC(Cl)C(=O)N1.O=P(O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C14H15O4P.C4H4ClNO2/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;5-2-1-3(7)6-4(2)8/h1-10H,11-12H2,(H,15,16);2H,1H2,(H,6,7,8)
InChIKeyDNNDORXNIDCIFT-UHFFFAOYSA-N
MW411.78 g/mol
LogP3.16
Rot. Bonds6

About 3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate

3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate (PubChem CID 174943812) has the molecular formula C18H19ClNO6P and a molecular weight of 411.78 g/mol. Its IUPAC name is 3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate.

Molecular Properties

Compound Name3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate
PubChem CID174943812
Molecular FormulaC18H19ClNO6P
Molecular Weight411.78 g/mol
Exact Mass411.06
IUPAC Name3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate
SMILESO=C1CC(Cl)C(=O)N1.O=P(O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C14H15O4P.C4H4ClNO2/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;5-2-1-3(7)6-4(2)8/h1-10H,11-12H2,(H,15,16);2H,1H2,(H,6,7,8)
InChIKeyDNNDORXNIDCIFT-UHFFFAOYSA-N
XLogP3.16
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.78
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate?
The IUPAC name of 3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate (CID 174943812) is 3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate.
What is the SMILES notation for 3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate?
The canonical SMILES for 3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate is O=C1CC(Cl)C(=O)N1.O=P(O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate?
The InChIKey is DNNDORXNIDCIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15O4P.C4H4ClNO2/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;5-2-1-3(7)6-4(2)8/h1-10H,11-12H2,(H,15,16);2H,1H2,(H,6,7,8).
What are the key properties of 3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate?
3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate has a molecular weight of 411.78 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate is sourced from PubChem (CID 174943812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).