methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate

C12H13NO5 — CID 76847782

IUPACmethyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate
SMILESCOC(=O)N1Cc2c(ccc(OC)c2OC)C1=O
InChIInChI=1S/C12H13NO5/c1-16-9-5-4-7-8(10(9)17-2)6-13(11(7)14)12(15)18-3/h4-5H,6H2,1-3H3
InChIKeyWLLWTPDFXOCXOC-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.43
Rot. Bonds2

About methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate

methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 76847782) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate
PubChem CID76847782
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate
SMILESCOC(=O)N1Cc2c(ccc(OC)c2OC)C1=O
InChIInChI=1S/C12H13NO5/c1-16-9-5-4-7-8(10(9)17-2)6-13(11(7)14)12(15)18-3/h4-5H,6H2,1-3H3
InChIKeyWLLWTPDFXOCXOC-UHFFFAOYSA-N
XLogP1.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6,7-dimethoxy-3-oxo-1H-isoindole-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

ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate
CID 178110042
methyl N-(5,6-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)carbamate
CID 19352269
7,8-dimethoxy-1H-isochromen-4-one
CID 174773303
methyl (1R)-5,6-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 124559713
6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid
CID 82129493
methyl 5,6-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 11311593
2-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)-6,7-dimethoxy-3H-isoindol-1-one
CID 24773797
methyl 2,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxylate
CID 13031019
6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid
CID 122506795
N-[4-(4,5-dimethoxy-1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 764256
[3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate
CID 155927371
dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
CID 67225475

Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate (CID 76847782) is methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate is COC(=O)N1Cc2c(ccc(OC)c2OC)C1=O.
What is the InChIKey of methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is WLLWTPDFXOCXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-16-9-5-4-7-8(10(9)17-2)6-13(11(7)14)12(15)18-3/h4-5H,6H2,1-3H3.
What are the key properties of methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate?
methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 251.24 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 76847782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).