1-(5-nitro-2-phenoxythiophen-3-yl)ethanone

C12H9NO4S — CID 10967332

IUPAC1-(5-nitro-2-phenoxythiophen-3-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])sc1Oc1ccccc1
InChIInChI=1S/C12H9NO4S/c1-8(14)10-7-11(13(15)16)18-12(10)17-9-5-3-2-4-6-9/h2-7H,1H3
InChIKeySJHPEUCACYTXJT-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.65
Rot. Bonds4

About 1-(5-nitro-2-phenoxythiophen-3-yl)ethanone

1-(5-nitro-2-phenoxythiophen-3-yl)ethanone (PubChem CID 10967332) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-(5-nitro-2-phenoxythiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-nitro-2-phenoxythiophen-3-yl)ethanone
PubChem CID10967332
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name1-(5-nitro-2-phenoxythiophen-3-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])sc1Oc1ccccc1
InChIInChI=1S/C12H9NO4S/c1-8(14)10-7-11(13(15)16)18-12(10)17-9-5-3-2-4-6-9/h2-7H,1H3
InChIKeySJHPEUCACYTXJT-UHFFFAOYSA-N
XLogP3.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.65
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 1-(5-nitro-2-phenoxythiophen-3-yl)ethanone?
The IUPAC name of 1-(5-nitro-2-phenoxythiophen-3-yl)ethanone (CID 10967332) is 1-(5-nitro-2-phenoxythiophen-3-yl)ethanone.
What is the SMILES notation for 1-(5-nitro-2-phenoxythiophen-3-yl)ethanone?
The canonical SMILES for 1-(5-nitro-2-phenoxythiophen-3-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])sc1Oc1ccccc1.
What is the InChIKey of 1-(5-nitro-2-phenoxythiophen-3-yl)ethanone?
The InChIKey is SJHPEUCACYTXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c1-8(14)10-7-11(13(15)16)18-12(10)17-9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 1-(5-nitro-2-phenoxythiophen-3-yl)ethanone?
1-(5-nitro-2-phenoxythiophen-3-yl)ethanone has a molecular weight of 263.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2-phenoxythiophen-3-yl)ethanone is sourced from PubChem (CID 10967332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).