N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide

C15H18N2O2 — CID 178168025

IUPACN-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cccc2c1CN(C(C)CC)C2=O
InChIInChI=1S/C15H18N2O2/c1-4-10(3)17-9-12-11(15(17)19)7-6-8-13(12)16-14(18)5-2/h5-8,10H,2,4,9H2,1,3H3,(H,16,18)
InChIKeyTVDOKXYJYMKZDU-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.57
Rot. Bonds4

About N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide

N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide (PubChem CID 178168025) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide
PubChem CID178168025
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC NameN-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cccc2c1CN(C(C)CC)C2=O
InChIInChI=1S/C15H18N2O2/c1-4-10(3)17-9-12-11(15(17)19)7-6-8-13(12)16-14(18)5-2/h5-8,10H,2,4,9H2,1,3H3,(H,16,18)
InChIKeyTVDOKXYJYMKZDU-UHFFFAOYSA-N
XLogP2.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.57
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-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide?
The IUPAC name of N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide (CID 178168025) is N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide.
What is the SMILES notation for N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide?
The canonical SMILES for N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide is C=CC(=O)Nc1cccc2c1CN(C(C)CC)C2=O.
What is the InChIKey of N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide?
The InChIKey is TVDOKXYJYMKZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-4-10(3)17-9-12-11(15(17)19)7-6-8-13(12)16-14(18)5-2/h5-8,10H,2,4,9H2,1,3H3,(H,16,18).
What are the key properties of N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide?
N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide has a molecular weight of 258.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide is sourced from PubChem (CID 178168025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).