N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide

C13H15NO2 — CID 2902265

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide
SMILESC=CC(=O)NCC1OCCc2ccccc21
InChIInChI=1S/C13H15NO2/c1-2-13(15)14-9-12-11-6-4-3-5-10(11)7-8-16-12/h2-6,12H,1,7-9H2,(H,14,15)
InChIKeyNBIYCWPWIWCOQU-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.60
Rot. Bonds3

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide (PubChem CID 2902265) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide
PubChem CID2902265
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide
SMILESC=CC(=O)NCC1OCCc2ccccc21
InChIInChI=1S/C13H15NO2/c1-2-13(15)14-9-12-11-6-4-3-5-10(11)7-8-16-12/h2-6,12H,1,7-9H2,(H,14,15)
InChIKeyNBIYCWPWIWCOQU-UHFFFAOYSA-N
XLogP1.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
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-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide (CID 2902265) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide is C=CC(=O)NCC1OCCc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide?
The InChIKey is NBIYCWPWIWCOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-13(15)14-9-12-11-6-4-3-5-10(11)7-8-16-12/h2-6,12H,1,7-9H2,(H,14,15).
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide has a molecular weight of 217.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2902265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).