methyl 6-oxoisoindole-1-carboxylate

C10H7NO3 — CID 141169055

IUPACmethyl 6-oxoisoindole-1-carboxylate
SMILESCOC(=O)C1=NC=C2C=CC(=O)C=C21
InChIInChI=1S/C10H7NO3/c1-14-10(13)9-8-4-7(12)3-2-6(8)5-11-9/h2-5H,1H3
InChIKeyXYLDWNPAVOEHDC-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.56
Rot. Bonds1

About methyl 6-oxoisoindole-1-carboxylate

methyl 6-oxoisoindole-1-carboxylate (PubChem CID 141169055) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is methyl 6-oxoisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxoisoindole-1-carboxylate
PubChem CID141169055
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Namemethyl 6-oxoisoindole-1-carboxylate
SMILESCOC(=O)C1=NC=C2C=CC(=O)C=C21
InChIInChI=1S/C10H7NO3/c1-14-10(13)9-8-4-7(12)3-2-6(8)5-11-9/h2-5H,1H3
InChIKeyXYLDWNPAVOEHDC-UHFFFAOYSA-N
XLogP0.56
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Oxoisoindole-1-carboxylic acid
CID 141169058
Methyl cyclohepta[f]indole-3-carboxylate
CID 141366427
methyl 2-(5H-indol-3-yl)-2-oxoacetate
CID 151834554
methyl 2H-pyrrolo[2,3-c]pyridine-7-carboxylate
CID 126421758

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxoisoindole-1-carboxylate?
The IUPAC name of methyl 6-oxoisoindole-1-carboxylate (CID 141169055) is methyl 6-oxoisoindole-1-carboxylate.
What is the SMILES notation for methyl 6-oxoisoindole-1-carboxylate?
The canonical SMILES for methyl 6-oxoisoindole-1-carboxylate is COC(=O)C1=NC=C2C=CC(=O)C=C21.
What is the InChIKey of methyl 6-oxoisoindole-1-carboxylate?
The InChIKey is XYLDWNPAVOEHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c1-14-10(13)9-8-4-7(12)3-2-6(8)5-11-9/h2-5H,1H3.
What are the key properties of methyl 6-oxoisoindole-1-carboxylate?
methyl 6-oxoisoindole-1-carboxylate has a molecular weight of 189.17 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxoisoindole-1-carboxylate is sourced from PubChem (CID 141169055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).