[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

C13H15N3O7S — CID 3978857

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O7S/c14-10-2-1-8(5-11(10)16(19)20)13(18)23-6-12(17)15-9-3-4-24(21,22)7-9/h1-2,5,9H,3-4,6-7,14H2,(H,15,17)
InChIKeyPIAXJFQBSMIWLR-UHFFFAOYSA-N
MW357.34 g/mol
LogP-0.36
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 3978857) has the molecular formula C13H15N3O7S and a molecular weight of 357.34 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID3978857
Molecular FormulaC13H15N3O7S
Molecular Weight357.34 g/mol
Exact Mass357.06
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O7S/c14-10-2-1-8(5-11(10)16(19)20)13(18)23-6-12(17)15-9-3-4-24(21,22)7-9/h1-2,5,9H,3-4,6-7,14H2,(H,15,17)
InChIKeyPIAXJFQBSMIWLR-UHFFFAOYSA-N
XLogP-0.36
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 3978857) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is PIAXJFQBSMIWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O7S/c14-10-2-1-8(5-11(10)16(19)20)13(18)23-6-12(17)15-9-3-4-24(21,22)7-9/h1-2,5,9H,3-4,6-7,14H2,(H,15,17).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 357.34 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 3978857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).