2-thiophen-2-ylethyl 4-nitrobenzoate

C13H11NO4S — CID 95161510

IUPAC2-thiophen-2-ylethyl 4-nitrobenzoate
SMILESO=C(OCCc1cccs1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11NO4S/c15-13(18-8-7-12-2-1-9-19-12)10-3-5-11(6-4-10)14(16)17/h1-6,9H,7-8H2
InChIKeyHBTGYTMFCQDSDB-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.06
Rot. Bonds5

About 2-thiophen-2-ylethyl 4-nitrobenzoate

2-thiophen-2-ylethyl 4-nitrobenzoate (PubChem CID 95161510) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 4-nitrobenzoate
PubChem CID95161510
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name2-thiophen-2-ylethyl 4-nitrobenzoate
SMILESO=C(OCCc1cccs1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11NO4S/c15-13(18-8-7-12-2-1-9-19-12)10-3-5-11(6-4-10)14(16)17/h1-6,9H,7-8H2
InChIKeyHBTGYTMFCQDSDB-UHFFFAOYSA-N
XLogP3.06
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-thiophen-2-ylethyl 4-nitrobenzoate?
The IUPAC name of 2-thiophen-2-ylethyl 4-nitrobenzoate (CID 95161510) is 2-thiophen-2-ylethyl 4-nitrobenzoate.
What is the SMILES notation for 2-thiophen-2-ylethyl 4-nitrobenzoate?
The canonical SMILES for 2-thiophen-2-ylethyl 4-nitrobenzoate is O=C(OCCc1cccs1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-thiophen-2-ylethyl 4-nitrobenzoate?
The InChIKey is HBTGYTMFCQDSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c15-13(18-8-7-12-2-1-9-19-12)10-3-5-11(6-4-10)14(16)17/h1-6,9H,7-8H2.
What are the key properties of 2-thiophen-2-ylethyl 4-nitrobenzoate?
2-thiophen-2-ylethyl 4-nitrobenzoate has a molecular weight of 277.30 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 4-nitrobenzoate is sourced from PubChem (CID 95161510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).