N-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide

C12H14N2O — CID 105357580

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide
SMILESC=CC(=O)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C12H14N2O/c1-2-12(15)14-6-9-3-4-10-7-13-8-11(10)5-9/h2-5,13H,1,6-8H2,(H,14,15)
InChIKeyOZUPBAHNZPEJQS-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.09
Rot. Bonds3

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide (PubChem CID 105357580) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide
PubChem CID105357580
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide
SMILESC=CC(=O)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C12H14N2O/c1-2-12(15)14-6-9-3-4-10-7-13-8-11(10)5-9/h2-5,13H,1,6-8H2,(H,14,15)
InChIKeyOZUPBAHNZPEJQS-UHFFFAOYSA-N
XLogP1.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide (CID 105357580) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide is C=CC(=O)NCc1ccc2c(c1)CNC2.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide?
The InChIKey is OZUPBAHNZPEJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-12(15)14-6-9-3-4-10-7-13-8-11(10)5-9/h2-5,13H,1,6-8H2,(H,14,15).
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide has a molecular weight of 202.26 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)prop-2-enamide is sourced from PubChem (CID 105357580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).