methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

C10H13NO2 — CID 10375007

IUPACmethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCOC(=O)c1[nH]cc2c1CCCC2
InChIInChI=1S/C10H13NO2/c1-13-10(12)9-8-5-3-2-4-7(8)6-11-9/h6,11H,2-5H2,1H3
InChIKeyGLTISFHRQZRXPY-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.68
Rot. Bonds1

About methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (PubChem CID 10375007) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
PubChem CID10375007
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCOC(=O)c1[nH]cc2c1CCCC2
InChIInChI=1S/C10H13NO2/c1-13-10(12)9-8-5-3-2-4-7(8)6-11-9/h6,11H,2-5H2,1H3
InChIKeyGLTISFHRQZRXPY-UHFFFAOYSA-N
XLogP1.68
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (CID 10375007) is methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is COC(=O)c1[nH]cc2c1CCCC2.
What is the InChIKey of methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The InChIKey is GLTISFHRQZRXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-13-10(12)9-8-5-3-2-4-7(8)6-11-9/h6,11H,2-5H2,1H3.
What are the key properties of methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is sourced from PubChem (CID 10375007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).