2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide

C13H12N2O3 — CID 46679809

IUPAC2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide
SMILESC=CCNC(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C13H12N2O3/c1-3-6-14-11(16)8-4-5-9-10(7-8)13(18)15(2)12(9)17/h3-5,7H,1,6H2,2H3,(H,14,16)
InChIKeyJLVXOUAVBSLWND-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.83
Rot. Bonds3

About 2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide

2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide (PubChem CID 46679809) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide
PubChem CID46679809
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide
SMILESC=CCNC(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C13H12N2O3/c1-3-6-14-11(16)8-4-5-9-10(7-8)13(18)15(2)12(9)17/h3-5,7H,1,6H2,2H3,(H,14,16)
InChIKeyJLVXOUAVBSLWND-UHFFFAOYSA-N
XLogP0.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[5-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]pentyl]-1,3-dioxoisoindole-5-carboxamide
CID 169211222
2-(3,4-dichlorophenyl)-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide
CID 9399486
N-[2-(diethylamino)ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 78773962
9,10-dioxo-N-prop-2-enylanthracene-2-carboxamide
CID 122602735
N-(2-amino-2-methylpropyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119628263
N-[4-[(1,3-dioxoisoindole-5-carbonyl)amino]butyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 169211208
2-methyl-N-[2-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide
CID 120827153
2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide
CID 169211204
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide
CID 37004930
N-(2-amino-2-ethylbutyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119641849
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 37216605

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of 2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide (CID 46679809) is 2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for 2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for 2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide is C=CCNC(=O)c1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of 2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide?
The InChIKey is JLVXOUAVBSLWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-3-6-14-11(16)8-4-5-9-10(7-8)13(18)15(2)12(9)17/h3-5,7H,1,6H2,2H3,(H,14,16).
What are the key properties of 2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide?
2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide has a molecular weight of 244.25 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 46679809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).