3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile

C13H10N2O3S — CID 9476157

IUPAC3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile
SMILESN#CCCOc1ccc([N+](=O)[O-])cc1-c1cccs1
InChIInChI=1S/C13H10N2O3S/c14-6-2-7-18-12-5-4-10(15(16)17)9-11(12)13-3-1-8-19-13/h1,3-5,8-9H,2,7H2
InChIKeyLTBGYIYTGBWVTO-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.62
Rot. Bonds5

About 3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile

3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile (PubChem CID 9476157) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile.

Molecular Properties

Compound Name3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile
PubChem CID9476157
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile
SMILESN#CCCOc1ccc([N+](=O)[O-])cc1-c1cccs1
InChIInChI=1S/C13H10N2O3S/c14-6-2-7-18-12-5-4-10(15(16)17)9-11(12)13-3-1-8-19-13/h1,3-5,8-9H,2,7H2
InChIKeyLTBGYIYTGBWVTO-UHFFFAOYSA-N
XLogP3.62
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol
CID 109415614
(4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate
CID 24511310
2-(2-methyl-5-nitrophenyl)thiophene
CID 57000344
5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile
CID 113324298
(4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate
CID 24511302
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 112688054
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
(4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate
CID 24622192
(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35316948
(4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate
CID 24511305
3-(4-nitronaphthalen-1-yl)oxypropanenitrile
CID 63690149

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile?
The IUPAC name of 3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile (CID 9476157) is 3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile.
What is the SMILES notation for 3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile?
The canonical SMILES for 3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile is N#CCCOc1ccc([N+](=O)[O-])cc1-c1cccs1.
What is the InChIKey of 3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile?
The InChIKey is LTBGYIYTGBWVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c14-6-2-7-18-12-5-4-10(15(16)17)9-11(12)13-3-1-8-19-13/h1,3-5,8-9H,2,7H2.
What are the key properties of 3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile?
3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile has a molecular weight of 274.30 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile is sourced from PubChem (CID 9476157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).