3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione

C11H13NO4S — CID 23237955

IUPAC3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C11H13NO4S/c1-7(13)11(8(2)14)9(6-12(15)16)10-4-3-5-17-10/h3-5,9,11H,6H2,1-2H3
InChIKeyBLIZZALTHZBRBL-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.90
Rot. Bonds6

About 3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione

3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione (PubChem CID 23237955) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione
PubChem CID23237955
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C11H13NO4S/c1-7(13)11(8(2)14)9(6-12(15)16)10-4-3-5-17-10/h3-5,9,11H,6H2,1-2H3
InChIKeyBLIZZALTHZBRBL-UHFFFAOYSA-N
XLogP1.90
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione?
The IUPAC name of 3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione (CID 23237955) is 3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione.
What is the SMILES notation for 3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione?
The canonical SMILES for 3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione is CC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1cccs1.
What is the InChIKey of 3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione?
The InChIKey is BLIZZALTHZBRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-7(13)11(8(2)14)9(6-12(15)16)10-4-3-5-17-10/h3-5,9,11H,6H2,1-2H3.
What are the key properties of 3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione?
3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione has a molecular weight of 255.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-1-thiophen-2-ylethyl)pentane-2,4-dione is sourced from PubChem (CID 23237955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).