[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate

C11H8N2O5S — CID 4848682

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)c1ccc[nH]1
InChIInChI=1S/C11H8N2O5S/c14-8(7-2-1-5-12-7)6-18-11(15)9-3-4-10(19-9)13(16)17/h1-5,12H,6H2
InChIKeyGDNAYAZKMJKMPI-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.02
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 4848682) has the molecular formula C11H8N2O5S and a molecular weight of 280.26 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID4848682
Molecular FormulaC11H8N2O5S
Molecular Weight280.26 g/mol
Exact Mass280.02
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)c1ccc[nH]1
InChIInChI=1S/C11H8N2O5S/c14-8(7-2-1-5-12-7)6-18-11(15)9-3-4-10(19-9)13(16)17/h1-5,12H,6H2
InChIKeyGDNAYAZKMJKMPI-UHFFFAOYSA-N
XLogP2.02
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
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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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 2549851
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
CID 2474001
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylthiophene-2-carboxylate
CID 3308150
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 8024917
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] thiophene-2-carboxylate
CID 4203769
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 16359607
thiophen-2-ylmethyl 1H-pyrrole-2-carboxylate
CID 165389814
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2552198
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3671674
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3885164
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 5001001
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469366

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate (CID 4848682) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is GDNAYAZKMJKMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S/c14-8(7-2-1-5-12-7)6-18-11(15)9-3-4-10(19-9)13(16)17/h1-5,12H,6H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 280.26 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 4848682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).