3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile

C13H10N2O3S — CID 112688054

IUPAC3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
SMILESN#Cc1ccc(OCCc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O3S/c14-9-10-3-4-13(12(8-10)15(16)17)18-6-5-11-2-1-7-19-11/h1-4,7-8H,5-6H2
InChIKeyRTBPFWCPGOKRIF-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.15
Rot. Bonds5

About 3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile

3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile (PubChem CID 112688054) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
PubChem CID112688054
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
SMILESN#Cc1ccc(OCCc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O3S/c14-9-10-3-4-13(12(8-10)15(16)17)18-6-5-11-2-1-7-19-11/h1-4,7-8H,5-6H2
InChIKeyRTBPFWCPGOKRIF-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
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

[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol
CID 63773650
3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile
CID 39772802
3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 55235730
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile
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4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile
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4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile
CID 59313895
5-fluoro-2-(2-thiophen-2-ylethoxy)benzonitrile
CID 55232319
4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
CID 63904982
5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile
CID 113324298
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
CID 115969402
4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile
CID 81042407
5-bromo-3-nitro-2-(2-thiophen-2-ylethoxy)pyridine
CID 54966722

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile?
The IUPAC name of 3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile (CID 112688054) is 3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile.
What is the SMILES notation for 3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile?
The canonical SMILES for 3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile is N#Cc1ccc(OCCc2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile?
The InChIKey is RTBPFWCPGOKRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c14-9-10-3-4-13(12(8-10)15(16)17)18-6-5-11-2-1-7-19-11/h1-4,7-8H,5-6H2.
What are the key properties of 3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile?
3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile has a molecular weight of 274.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile is sourced from PubChem (CID 112688054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).