4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione

C13H14N2O4S — CID 62132697

IUPAC4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(CC1CCS(=O)(=O)C1)C2=O
InChIInChI=1S/C13H14N2O4S/c14-10-3-1-2-9-11(10)13(17)15(12(9)16)6-8-4-5-20(18,19)7-8/h1-3,8H,4-7,14H2
InChIKeyUQTOOKIZVOFZCX-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.30
Rot. Bonds2

About 4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione

4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione (PubChem CID 62132697) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione
PubChem CID62132697
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(CC1CCS(=O)(=O)C1)C2=O
InChIInChI=1S/C13H14N2O4S/c14-10-3-1-2-9-11(10)13(17)15(12(9)16)6-8-4-5-20(18,19)7-8/h1-3,8H,4-7,14H2
InChIKeyUQTOOKIZVOFZCX-UHFFFAOYSA-N
XLogP0.30
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(piperidin-4-ylmethyl)isoindole-1,3-dione
CID 22247872
4-fluoro-2-(piperidin-4-ylmethyl)isoindole-1,3-dione;hydrochloride
CID 22247871
4-amino-2-(4-methylcyclohexyl)isoindole-1,3-dione
CID 43209492
4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione
CID 66386937
4-amino-2-(3-methoxypropyl)isoindole-1,3-dione
CID 43153305
4-amino-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 19363369
N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 18593880
2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 63659868
3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridin-8-amine
CID 117146321
2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline
CID 65454521
4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
CID 107123930
4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 36750167

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione (CID 62132697) is 4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione is Nc1cccc2c1C(=O)N(CC1CCS(=O)(=O)C1)C2=O.
What is the InChIKey of 4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione?
The InChIKey is UQTOOKIZVOFZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c14-10-3-1-2-9-11(10)13(17)15(12(9)16)6-8-4-5-20(18,19)7-8/h1-3,8H,4-7,14H2.
What are the key properties of 4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione?
4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione has a molecular weight of 294.33 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1,1-dioxothiolan-3-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 62132697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).