N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C15H15N3O7S — CID 18593880

IUPACN-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H15N3O7S/c19-12(16-9-5-7-26(24,25)8-9)4-6-17-14(20)10-2-1-3-11(18(22)23)13(10)15(17)21/h1-3,9H,4-8H2,(H,16,19)
InChIKeyNMMWLBVCEVFLMH-UHFFFAOYSA-N
MW381.37 g/mol
LogP-0.12
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 18593880) has the molecular formula C15H15N3O7S and a molecular weight of 381.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID18593880
Molecular FormulaC15H15N3O7S
Molecular Weight381.37 g/mol
Exact Mass381.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H15N3O7S/c19-12(16-9-5-7-26(24,25)8-9)4-6-17-14(20)10-2-1-3-11(18(22)23)13(10)15(17)21/h1-3,9H,4-8H2,(H,16,19)
InChIKeyNMMWLBVCEVFLMH-UHFFFAOYSA-N
XLogP-0.12
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559
N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 4108672
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3525656
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide
CID 7371428
N-[2-(dimethylamino)ethyl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839140
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1115318

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 18593880) is N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is NMMWLBVCEVFLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O7S/c19-12(16-9-5-7-26(24,25)8-9)4-6-17-14(20)10-2-1-3-11(18(22)23)13(10)15(17)21/h1-3,9H,4-8H2,(H,16,19).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 381.37 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 18593880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).