methyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate

C13H18N2O2 — CID 21057901

IUPACmethyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate
SMILESCO/C=N/CC1CCc2cn(C(C)=O)cc2C1
InChIInChI=1S/C13H18N2O2/c1-10(16)15-7-12-4-3-11(5-13(12)8-15)6-14-9-17-2/h7-9,11H,3-6H2,1-2H3/b14-9+
InChIKeyFXKIBVDQFDPBQC-NTEUORMPSA-N
MW234.30 g/mol
LogP1.93
Rot. Bonds3

About methyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate

methyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate (PubChem CID 21057901) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate.

Molecular Properties

Compound Namemethyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate
PubChem CID21057901
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namemethyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate
SMILESCO/C=N/CC1CCc2cn(C(C)=O)cc2C1
InChIInChI=1S/C13H18N2O2/c1-10(16)15-7-12-4-3-11(5-13(12)8-15)6-14-9-17-2/h7-9,11H,3-6H2,1-2H3/b14-9+
InChIKeyFXKIBVDQFDPBQC-NTEUORMPSA-N
XLogP1.93
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate?
The IUPAC name of methyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate (CID 21057901) is methyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate.
What is the SMILES notation for methyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate?
The canonical SMILES for methyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate is CO/C=N/CC1CCc2cn(C(C)=O)cc2C1.
What is the InChIKey of methyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate?
The InChIKey is FXKIBVDQFDPBQC-NTEUORMPSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(16)15-7-12-4-3-11(5-13(12)8-15)6-14-9-17-2/h7-9,11H,3-6H2,1-2H3/b14-9+.
What are the key properties of methyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate?
methyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate has a molecular weight of 234.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-acetyl-4,5,6,7-tetrahydroisoindol-5-yl)methyl]methanimidate is sourced from PubChem (CID 21057901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).