4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile

C13H8N2O4S — CID 115964240

IUPAC4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile
SMILESCC(=O)c1cc([N+](=O)[O-])c(Oc2ccc(C#N)cc2)s1
InChIInChI=1S/C13H8N2O4S/c1-8(16)12-6-11(15(17)18)13(20-12)19-10-4-2-9(7-14)3-5-10/h2-6H,1H3
InChIKeySKOYKCBFRIHGQQ-UHFFFAOYSA-N
MW288.28 g/mol
LogP3.52
Rot. Bonds4

About 4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile

4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile (PubChem CID 115964240) has the molecular formula C13H8N2O4S and a molecular weight of 288.28 g/mol. Its IUPAC name is 4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile
PubChem CID115964240
Molecular FormulaC13H8N2O4S
Molecular Weight288.28 g/mol
Exact Mass288.02
IUPAC Name4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile
SMILESCC(=O)c1cc([N+](=O)[O-])c(Oc2ccc(C#N)cc2)s1
InChIInChI=1S/C13H8N2O4S/c1-8(16)12-6-11(15(17)18)13(20-12)19-10-4-2-9(7-14)3-5-10/h2-6H,1H3
InChIKeySKOYKCBFRIHGQQ-UHFFFAOYSA-N
XLogP3.52
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone
CID 115964230
4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942232
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-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
1-(5-butoxy-4-nitrothiophen-2-yl)ethanone
CID 112623154
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170
4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 962092
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile
CID 115964585
3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942174
1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 107099850

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile?
The IUPAC name of 4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile (CID 115964240) is 4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile.
What is the SMILES notation for 4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile?
The canonical SMILES for 4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile is CC(=O)c1cc([N+](=O)[O-])c(Oc2ccc(C#N)cc2)s1.
What is the InChIKey of 4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile?
The InChIKey is SKOYKCBFRIHGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4S/c1-8(16)12-6-11(15(17)18)13(20-12)19-10-4-2-9(7-14)3-5-10/h2-6H,1H3.
What are the key properties of 4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile?
4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile has a molecular weight of 288.28 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile is sourced from PubChem (CID 115964240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).