ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate

C21H15NO4 — CID 10641234

IUPACethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate
SMILES[C-]#[N+]C1(C(=O)OCC)Cc2cc3c(cc2C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C21H15NO4/c1-3-26-20(25)21(22-2)10-12-8-16-17(9-13(12)11-21)19(24)15-7-5-4-6-14(15)18(16)23/h4-9H,3,10-11H2,1H3
InChIKeyBEAKZKRBLHOGEY-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.78
Rot. Bonds2

About ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate

ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate (PubChem CID 10641234) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate
PubChem CID10641234
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Nameethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate
SMILES[C-]#[N+]C1(C(=O)OCC)Cc2cc3c(cc2C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C21H15NO4/c1-3-26-20(25)21(22-2)10-12-8-16-17(9-13(12)11-21)19(24)15-7-5-4-6-14(15)18(16)23/h4-9H,3,10-11H2,1H3
InChIKeyBEAKZKRBLHOGEY-UHFFFAOYSA-N
XLogP2.78
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate
CID 11475226
ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate
CID 101344531
ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate
CID 135014114
(5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium
CID 59314404
ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
CID 134953328
ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate
CID 57413166
ethyl 2-cyano-3-methylidene-1H-indene-2-carboxylate
CID 46850160
diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
CID 169410251
ethyl 4-(9-oxofluorene-2-carbonyl)piperazine-1-carboxylate
CID 17446072
(2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium
CID 59314306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate?
The IUPAC name of ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate (CID 10641234) is ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate.
What is the SMILES notation for ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate?
The canonical SMILES for ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate is [C-]#[N+]C1(C(=O)OCC)Cc2cc3c(cc2C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate?
The InChIKey is BEAKZKRBLHOGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c1-3-26-20(25)21(22-2)10-12-8-16-17(9-13(12)11-21)19(24)15-7-5-4-6-14(15)18(16)23/h4-9H,3,10-11H2,1H3.
What are the key properties of ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate?
ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate is sourced from PubChem (CID 10641234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).