methyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

C11H13NO3 — CID 178200160

IUPACmethyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCOC(=O)c1[nH]c(C=O)c2c1CCCC2
InChIInChI=1S/C11H13NO3/c1-15-11(14)10-8-5-3-2-4-7(8)9(6-13)12-10/h6,12H,2-5H2,1H3
InChIKeyKOWMBVDGDYXFOC-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.49
Rot. Bonds2

About methyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

methyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (PubChem CID 178200160) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
PubChem CID178200160
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCOC(=O)c1[nH]c(C=O)c2c1CCCC2
InChIInChI=1S/C11H13NO3/c1-15-11(14)10-8-5-3-2-4-7(8)9(6-13)12-10/h6,12H,2-5H2,1H3
InChIKeyKOWMBVDGDYXFOC-UHFFFAOYSA-N
XLogP1.49
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (CID 178200160) is methyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is COC(=O)c1[nH]c(C=O)c2c1CCCC2.
What is the InChIKey of methyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The InChIKey is KOWMBVDGDYXFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-15-11(14)10-8-5-3-2-4-7(8)9(6-13)12-10/h6,12H,2-5H2,1H3.
What are the key properties of methyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
methyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is sourced from PubChem (CID 178200160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).