1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone

C15H15NO4S — CID 115964230

IUPAC1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Oc2ccc(C(C)C)cc2)s1
InChIInChI=1S/C15H15NO4S/c1-9(2)11-4-6-12(7-5-11)20-15-13(16(18)19)8-14(21-15)10(3)17/h4-9H,1-3H3
InChIKeyXBPXWINLEDGUCB-UHFFFAOYSA-N
MW305.36 g/mol
LogP4.77
Rot. Bonds5

About 1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone

1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone (PubChem CID 115964230) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone
PubChem CID115964230
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Oc2ccc(C(C)C)cc2)s1
InChIInChI=1S/C15H15NO4S/c1-9(2)11-4-6-12(7-5-11)20-15-13(16(18)19)8-14(21-15)10(3)17/h4-9H,1-3H3
InChIKeyXBPXWINLEDGUCB-UHFFFAOYSA-N
XLogP4.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 54.77
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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Related Compounds

1-[5-(4-iodophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 112623148
4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile
CID 115964240
1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964314
1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964241
1-(5-butoxy-4-nitrothiophen-2-yl)ethanone
CID 112623154
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170
1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone
CID 115964215
2-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 106751963
(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
CID 103942289
1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 107099850
1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623217

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone (CID 115964230) is 1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(Oc2ccc(C(C)C)cc2)s1.
What is the InChIKey of 1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone?
The InChIKey is XBPXWINLEDGUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-9(2)11-4-6-12(7-5-11)20-15-13(16(18)19)8-14(21-15)10(3)17/h4-9H,1-3H3.
What are the key properties of 1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone?
1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone has a molecular weight of 305.36 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone is sourced from PubChem (CID 115964230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).