3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile

C13H10N2O4S — CID 115964585

IUPAC3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile
SMILESCC(O)c1cc([N+](=O)[O-])c(Oc2cccc(C#N)c2)s1
InChIInChI=1S/C13H10N2O4S/c1-8(16)12-6-11(15(17)18)13(20-12)19-10-4-2-3-9(5-10)7-14/h2-6,8,16H,1H3
InChIKeyCGAHLACADVWLET-UHFFFAOYSA-N
MW290.30 g/mol
LogP3.37
Rot. Bonds4

About 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile

3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile (PubChem CID 115964585) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile
PubChem CID115964585
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile
SMILESCC(O)c1cc([N+](=O)[O-])c(Oc2cccc(C#N)c2)s1
InChIInChI=1S/C13H10N2O4S/c1-8(16)12-6-11(15(17)18)13(20-12)19-10-4-2-3-9(5-10)7-14/h2-6,8,16H,1H3
InChIKeyCGAHLACADVWLET-UHFFFAOYSA-N
XLogP3.37
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
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

3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942174
4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942232
2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942344
2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942180
(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
CID 103942289
(1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol
CID 103942325
2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile
CID 103942197
(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942206
1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964643
(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942238
3-(4-methyl-3-nitrophenoxy)benzonitrile
CID 54059022
3-(2-nitrophenoxy)benzonitrile
CID 9194888

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile?
The IUPAC name of 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile (CID 115964585) is 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile?
The canonical SMILES for 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile is CC(O)c1cc([N+](=O)[O-])c(Oc2cccc(C#N)c2)s1.
What is the InChIKey of 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile?
The InChIKey is CGAHLACADVWLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c1-8(16)12-6-11(15(17)18)13(20-12)19-10-4-2-3-9(5-10)7-14/h2-6,8,16H,1H3.
What are the key properties of 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile?
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile has a molecular weight of 290.30 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile is sourced from PubChem (CID 115964585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).