1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone

C9H11NO4S — CID 15637299

IUPAC1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(OC(C)C)s1
InChIInChI=1S/C9H11NO4S/c1-5(2)14-9-7(10(12)13)4-8(15-9)6(3)11/h4-5H,1-3H3
InChIKeyCLJTUAUYTQVSSV-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.65
Rot. Bonds4

About 1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone

1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone (PubChem CID 15637299) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
PubChem CID15637299
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(OC(C)C)s1
InChIInChI=1S/C9H11NO4S/c1-5(2)14-9-7(10(12)13)4-8(15-9)6(3)11/h4-5H,1-3H3
InChIKeyCLJTUAUYTQVSSV-UHFFFAOYSA-N
XLogP2.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.65
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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Related Compounds

1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone
CID 115964230
1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623217
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170
1-(5-butoxy-4-nitrothiophen-2-yl)ethanone
CID 112623154
1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964241
1-[5-(4-iodophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 112623148
4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile
CID 115964240
1-[5-[ethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622950
1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 107099850
1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964314
1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone
CID 115964215
1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone
CID 115964299

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone?
The IUPAC name of 1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone (CID 15637299) is 1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone.
What is the SMILES notation for 1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone?
The canonical SMILES for 1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c(OC(C)C)s1.
What is the InChIKey of 1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone?
The InChIKey is CLJTUAUYTQVSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-5(2)14-9-7(10(12)13)4-8(15-9)6(3)11/h4-5H,1-3H3.
What are the key properties of 1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone?
1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone has a molecular weight of 229.26 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone is sourced from PubChem (CID 15637299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).