(2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate

C14H11NO5S — CID 2336417

IUPAC(2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11NO5S/c1-9-7-10(4-5-11(9)15(18)19)14(17)20-8-12(16)13-3-2-6-21-13/h2-7H,8H2,1H3
InChIKeyRXTNZEIOYHYNBG-UHFFFAOYSA-N
MW305.31 g/mol
LogP3.00
Rot. Bonds5

About (2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate

(2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate (PubChem CID 2336417) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate
PubChem CID2336417
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11NO5S/c1-9-7-10(4-5-11(9)15(18)19)14(17)20-8-12(16)13-3-2-6-21-13/h2-7H,8H2,1H3
InChIKeyRXTNZEIOYHYNBG-UHFFFAOYSA-N
XLogP3.00
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate (CID 2336417) is (2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)c2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate?
The InChIKey is RXTNZEIOYHYNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c1-9-7-10(4-5-11(9)15(18)19)14(17)20-8-12(16)13-3-2-6-21-13/h2-7H,8H2,1H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate?
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate has a molecular weight of 305.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 2336417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).