(1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

C25H13ClN2O4 — CID 16624698

IUPAC(1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESN#Cc1c(COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)cn2ccccc12
InChIInChI=1S/C25H13ClN2O4/c26-22-18(9-8-17-21(22)24(30)16-6-2-1-5-15(16)23(17)29)25(31)32-13-14-12-28-10-4-3-7-20(28)19(14)11-27/h1-10,12H,13H2
InChIKeyFBBXOPREDUXAOG-UHFFFAOYSA-N
MW440.84 g/mol
LogP4.60
Rot. Bonds3

About (1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

(1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 16624698) has the molecular formula C25H13ClN2O4 and a molecular weight of 440.84 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID16624698
Molecular FormulaC25H13ClN2O4
Molecular Weight440.84 g/mol
Exact Mass440.06
IUPAC Name(1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESN#Cc1c(COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)cn2ccccc12
InChIInChI=1S/C25H13ClN2O4/c26-22-18(9-8-17-21(22)24(30)16-6-2-1-5-15(16)23(17)29)25(31)32-13-14-12-28-10-4-3-7-20(28)19(14)11-27/h1-10,12H,13H2
InChIKeyFBBXOPREDUXAOG-UHFFFAOYSA-N
XLogP4.60
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 16624698) is (1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is N#Cc1c(COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)cn2ccccc12.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is FBBXOPREDUXAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13ClN2O4/c26-22-18(9-8-17-21(22)24(30)16-6-2-1-5-15(16)23(17)29)25(31)32-13-14-12-28-10-4-3-7-20(28)19(14)11-27/h1-10,12H,13H2.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
(1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 440.84 g/mol, XLogP of 4.60, 3 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 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 16624698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).