(1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

C20H11Cl2N3O4 — CID 55512414

IUPAC(1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESN#Cc1c(COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cn2ccccc12
InChIInChI=1S/C20H11Cl2N3O4/c21-15-5-12-13(6-16(15)22)20(28)25(19(12)27)9-18(26)29-10-11-8-24-4-2-1-3-17(24)14(11)7-23/h1-6,8H,9-10H2
InChIKeyGPOSBWFMPCWFND-UHFFFAOYSA-N
MW428.23 g/mol
LogP3.46
Rot. Bonds4

About (1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

(1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 55512414) has the molecular formula C20H11Cl2N3O4 and a molecular weight of 428.23 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID55512414
Molecular FormulaC20H11Cl2N3O4
Molecular Weight428.23 g/mol
Exact Mass427.01
IUPAC Name(1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESN#Cc1c(COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cn2ccccc12
InChIInChI=1S/C20H11Cl2N3O4/c21-15-5-12-13(6-16(15)22)20(28)25(19(12)27)9-18(26)29-10-11-8-24-4-2-1-3-17(24)14(11)7-23/h1-6,8H,9-10H2
InChIKeyGPOSBWFMPCWFND-UHFFFAOYSA-N
XLogP3.46
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.23
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (CID 55512414) is (1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is N#Cc1c(COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cn2ccccc12.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is GPOSBWFMPCWFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N3O4/c21-15-5-12-13(6-16(15)22)20(28)25(19(12)27)9-18(26)29-10-11-8-24-4-2-1-3-17(24)14(11)7-23/h1-6,8H,9-10H2.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 428.23 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 55512414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).