N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide

C12H10N2O3 — CID 54296718

IUPACN-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C12H10N2O3/c1-2-9(15)13-6-7-4-3-5-8-10(7)12(17)14-11(8)16/h2-5H,1,6H2,(H,13,15)(H,14,16,17)
InChIKeySBHBIWRDCBCANT-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.37
Rot. Bonds3

About N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide

N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide (PubChem CID 54296718) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide
PubChem CID54296718
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC NameN-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C12H10N2O3/c1-2-9(15)13-6-7-4-3-5-8-10(7)12(17)14-11(8)16/h2-5H,1,6H2,(H,13,15)(H,14,16,17)
InChIKeySBHBIWRDCBCANT-UHFFFAOYSA-N
XLogP0.37
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide?
The IUPAC name of N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide (CID 54296718) is N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide is C=CC(=O)NCc1cccc2c1C(=O)NC2=O.
What is the InChIKey of N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide?
The InChIKey is SBHBIWRDCBCANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-2-9(15)13-6-7-4-3-5-8-10(7)12(17)14-11(8)16/h2-5H,1,6H2,(H,13,15)(H,14,16,17).
What are the key properties of N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide?
N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide has a molecular weight of 230.22 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 54296718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).