1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione

C11H7NO4S — CID 101042746

IUPAC1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione
SMILESO=C(C(=O)C1C=CC=C1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H7NO4S/c13-10(7-3-1-2-4-7)11(14)8-5-6-9(17-8)12(15)16/h1-7H
InChIKeySWZUIFBJUGSAMN-UHFFFAOYSA-N
MW249.25 g/mol
LogP2.15
Rot. Bonds4

About 1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione

1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione (PubChem CID 101042746) has the molecular formula C11H7NO4S and a molecular weight of 249.25 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione
PubChem CID101042746
Molecular FormulaC11H7NO4S
Molecular Weight249.25 g/mol
Exact Mass249.01
IUPAC Name1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione
SMILESO=C(C(=O)C1C=CC=C1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H7NO4S/c13-10(7-3-1-2-4-7)11(14)8-5-6-9(17-8)12(15)16/h1-7H
InChIKeySWZUIFBJUGSAMN-UHFFFAOYSA-N
XLogP2.15
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione?
The IUPAC name of 1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione (CID 101042746) is 1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione is O=C(C(=O)C1C=CC=C1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione?
The InChIKey is SWZUIFBJUGSAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4S/c13-10(7-3-1-2-4-7)11(14)8-5-6-9(17-8)12(15)16/h1-7H.
What are the key properties of 1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione?
1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione has a molecular weight of 249.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-yl-2-(5-nitrothiophen-2-yl)ethane-1,2-dione is sourced from PubChem (CID 101042746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).