[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate

C9H9NO4S — CID 55476064

IUPAC[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate
SMILESC/C=C/COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H9NO4S/c1-2-3-6-14-9(11)7-4-5-8(15-7)10(12)13/h2-5H,6H2,1H3/b3-2+
InChIKeyQCLCNASDXGNSHH-NSCUHMNNSA-N
MW227.24 g/mol
LogP2.39
Rot. Bonds4

About [(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate

[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate (PubChem CID 55476064) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is [(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate
PubChem CID55476064
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate
SMILESC/C=C/COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H9NO4S/c1-2-3-6-14-9(11)7-4-5-8(15-7)10(12)13/h2-5H,6H2,1H3/b3-2+
InChIKeyQCLCNASDXGNSHH-NSCUHMNNSA-N
XLogP2.39
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate (CID 55476064) is [(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate is C/C=C/COC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is QCLCNASDXGNSHH-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-2-3-6-14-9(11)7-4-5-8(15-7)10(12)13/h2-5H,6H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate?
[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 227.24 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 55476064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).