methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate

C13H12N2O6S — CID 2880893

IUPACmethyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)NC2CCSC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O6S/c1-21-12(17)8-4-7(5-9(6-8)15(19)20)11(16)14-10-2-3-22-13(10)18/h4-6,10H,2-3H2,1H3,(H,14,16)
InChIKeyMNEWINCQCNCJLD-UHFFFAOYSA-N
MW324.31 g/mol
LogP1.14
Rot. Bonds4

About methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate

methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate (PubChem CID 2880893) has the molecular formula C13H12N2O6S and a molecular weight of 324.31 g/mol. Its IUPAC name is methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate
PubChem CID2880893
Molecular FormulaC13H12N2O6S
Molecular Weight324.31 g/mol
Exact Mass324.04
IUPAC Namemethyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)NC2CCSC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O6S/c1-21-12(17)8-4-7(5-9(6-8)15(19)20)11(16)14-10-2-3-22-13(10)18/h4-6,10H,2-3H2,1H3,(H,14,16)
InChIKeyMNEWINCQCNCJLD-UHFFFAOYSA-N
XLogP1.14
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.14
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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate (CID 2880893) is methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate is COC(=O)c1cc(C(=O)NC2CCSC2=O)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate?
The InChIKey is MNEWINCQCNCJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6S/c1-21-12(17)8-4-7(5-9(6-8)15(19)20)11(16)14-10-2-3-22-13(10)18/h4-6,10H,2-3H2,1H3,(H,14,16).
What are the key properties of methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate?
methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate has a molecular weight of 324.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[(2-oxothiolan-3-yl)carbamoyl]benzoate is sourced from PubChem (CID 2880893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).