methyl 2H-isoindole-4-carboxylate

C10H9NO2 — CID 71773027

IUPACmethyl 2H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c[nH]cc12
InChIInChI=1S/C10H9NO2/c1-13-10(12)8-4-2-3-7-5-11-6-9(7)8/h2-6,11H,1H3
InChIKeyNYEPPCURRHXDEI-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.95
Rot. Bonds1

About methyl 2H-isoindole-4-carboxylate

methyl 2H-isoindole-4-carboxylate (PubChem CID 71773027) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is methyl 2H-isoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2H-isoindole-4-carboxylate
PubChem CID71773027
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namemethyl 2H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c[nH]cc12
InChIInChI=1S/C10H9NO2/c1-13-10(12)8-4-2-3-7-5-11-6-9(7)8/h2-6,11H,1H3
InChIKeyNYEPPCURRHXDEI-UHFFFAOYSA-N
XLogP1.95
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2H-isoindol-4-yl 2H-isoindole-4-carboxylate
CID 143322643
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate
CID 67852024
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl acridine-1-carboxylate
CID 54560619
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 6-carbamoylnaphthalene-1-carboxylate
CID 162353459
methyl 6-sulfanyloxynaphthalene-1-carboxylate
CID 143499050
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
methyl 1H-indole-7-carboxylate;hydrochloride
CID 175318571

Frequently Asked Questions

What is the IUPAC name of methyl 2H-isoindole-4-carboxylate?
The IUPAC name of methyl 2H-isoindole-4-carboxylate (CID 71773027) is methyl 2H-isoindole-4-carboxylate.
What is the SMILES notation for methyl 2H-isoindole-4-carboxylate?
The canonical SMILES for methyl 2H-isoindole-4-carboxylate is COC(=O)c1cccc2c[nH]cc12.
What is the InChIKey of methyl 2H-isoindole-4-carboxylate?
The InChIKey is NYEPPCURRHXDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-13-10(12)8-4-2-3-7-5-11-6-9(7)8/h2-6,11H,1H3.
What are the key properties of methyl 2H-isoindole-4-carboxylate?
methyl 2H-isoindole-4-carboxylate has a molecular weight of 175.19 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2H-isoindole-4-carboxylate is sourced from PubChem (CID 71773027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).