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

C12H19NO2 — CID 144811318

IUPACethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCC.COC(=O)c1[nH]cc2c1CCCC2
InChIInChI=1S/C10H13NO2.C2H6/c1-13-10(12)9-8-5-3-2-4-7(8)6-11-9;1-2/h6,11H,2-5H2,1H3;1-2H3
InChIKeyQKUXMZHEAXOYKY-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.71
Rot. Bonds1

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

ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (PubChem CID 144811318) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
PubChem CID144811318
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCC.COC(=O)c1[nH]cc2c1CCCC2
InChIInChI=1S/C10H13NO2.C2H6/c1-13-10(12)9-8-5-3-2-4-7(8)6-11-9;1-2/h6,11H,2-5H2,1H3;1-2H3
InChIKeyQKUXMZHEAXOYKY-UHFFFAOYSA-N
XLogP2.71
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4,5,6,7,8,9,10,11,12,13-decahydro-2H-cyclododeca[c]pyrrole-3-carboxylate
CID 155195606
4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide
CID 175882211
methyl 1,3-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13126292
methyl 2-amino-4,5,6,7-tetrahydroisoindole-1-carboxylate
CID 14104600
methyl 2-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 11521576
methyl 3,4-difluoro-1H-pyrrole-2-carboxylate
CID 11744936
tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
CID 135396047
methyl 3-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 12725569
methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate
CID 123672683
4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 119053854
methyl 3-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 11819614
methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate
CID 118988285

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The IUPAC name of ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (CID 144811318) is ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The canonical SMILES for ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is CC.COC(=O)c1[nH]cc2c1CCCC2.
What is the InChIKey of ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The InChIKey is QKUXMZHEAXOYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C2H6/c1-13-10(12)9-8-5-3-2-4-7(8)6-11-9;1-2/h6,11H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is sourced from PubChem (CID 144811318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).