methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate

C14H9NO4 — CID 14969611

IUPACmethyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C14H9NO4/c1-19-14(18)10-6-9-11(15-10)7-4-2-3-5-8(7)12(16)13(9)17/h2-6,15H,1H3
InChIKeyZZOBIVPFJSORGB-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.85
Rot. Bonds1

About methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate

methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate (PubChem CID 14969611) has the molecular formula C14H9NO4 and a molecular weight of 255.23 g/mol. Its IUPAC name is methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate
PubChem CID14969611
Molecular FormulaC14H9NO4
Molecular Weight255.23 g/mol
Exact Mass255.05
IUPAC Namemethyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C14H9NO4/c1-19-14(18)10-6-9-11(15-10)7-4-2-3-5-8(7)12(16)13(9)17/h2-6,15H,1H3
InChIKeyZZOBIVPFJSORGB-UHFFFAOYSA-N
XLogP1.85
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(2-aminophenyl)-1H-pyrrole-2-carboxylate
CID 117222306
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
CID 117222354
dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate
CID 134879210
methyl 6,11-dioxo-5H-benzo[b]carbazole-2-carboxylate
CID 170638986
dimethyl 3-(2,3-dichlorophenyl)-1H-pyrrole-2,5-dicarboxylate
CID 12832892
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758
methyl 2-(2-chlorophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 39733827
bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate
CID 139165536
methyl 4-amino-1H-indole-2-carboxylate
CID 19955413
methyl 5,6-dioxobenzo[a]phenazine-9-carboxylate
CID 90240452
methyl 4-propan-2-ylidene-5,6-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate
CID 66873958

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate?
The IUPAC name of methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate (CID 14969611) is methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate.
What is the SMILES notation for methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate?
The canonical SMILES for methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate is COC(=O)c1cc2c([nH]1)-c1ccccc1C(=O)C2=O.
What is the InChIKey of methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate?
The InChIKey is ZZOBIVPFJSORGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4/c1-19-14(18)10-6-9-11(15-10)7-4-2-3-5-8(7)12(16)13(9)17/h2-6,15H,1H3.
What are the key properties of methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate?
methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate has a molecular weight of 255.23 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate is sourced from PubChem (CID 14969611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).