2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial

C16H20N2O2 — CID 130219784

IUPAC2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial
SMILESC=C1c2ccc(CNC)cc2CN1C(C=O)CCC=O
InChIInChI=1S/C16H20N2O2/c1-12-16-6-5-13(9-17-2)8-14(16)10-18(12)15(11-20)4-3-7-19/h5-8,11,15,17H,1,3-4,9-10H2,2H3
InChIKeyGSOKPRINAMFXOA-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.74
Rot. Bonds7

About 2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial

2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial (PubChem CID 130219784) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial.

Molecular Properties

Compound Name2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial
PubChem CID130219784
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial
SMILESC=C1c2ccc(CNC)cc2CN1C(C=O)CCC=O
InChIInChI=1S/C16H20N2O2/c1-12-16-6-5-13(9-17-2)8-14(16)10-18(12)15(11-20)4-3-7-19/h5-8,11,15,17H,1,3-4,9-10H2,2H3
InChIKeyGSOKPRINAMFXOA-UHFFFAOYSA-N
XLogP1.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial?
The IUPAC name of 2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial (CID 130219784) is 2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial.
What is the SMILES notation for 2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial?
The canonical SMILES for 2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial is C=C1c2ccc(CNC)cc2CN1C(C=O)CCC=O.
What is the InChIKey of 2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial?
The InChIKey is GSOKPRINAMFXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-16-6-5-13(9-17-2)8-14(16)10-18(12)15(11-20)4-3-7-19/h5-8,11,15,17H,1,3-4,9-10H2,2H3.
What are the key properties of 2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial?
2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial has a molecular weight of 272.35 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(methylaminomethyl)-3-methylidene-1H-isoindol-2-yl]pentanedial is sourced from PubChem (CID 130219784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).