2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile

C12H8N2O2S — CID 162400707

IUPAC2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C12H8N2O2S/c13-8-11(12-2-1-7-17-12)9-3-5-10(6-4-9)14(15)16/h1-7,11H
InChIKeyWYERCXGRYZXKNB-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.31
Rot. Bonds3

About 2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile

2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile (PubChem CID 162400707) has the molecular formula C12H8N2O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile
PubChem CID162400707
Molecular FormulaC12H8N2O2S
Molecular Weight244.28 g/mol
Exact Mass244.03
IUPAC Name2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C12H8N2O2S/c13-8-11(12-2-1-7-17-12)9-3-5-10(6-4-9)14(15)16/h1-7,11H
InChIKeyWYERCXGRYZXKNB-UHFFFAOYSA-N
XLogP3.31
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,5-Bis(4-nitrophenyl)thiophene
CID 4373578
2-[(E)-2-(4-nitrophenyl)ethenyl]-5-thiophen-2-ylthiophene
CID 53330118
Nsc249303
CID 5892939
4-(5-Nitrothiophen-2-yl)aniline
CID 85864891
(E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 127032202
Thiophene, 3-(2-nitrophenyl)-
CID 11367733
2-(4-Nitrophenyl)thiophene
CID 609512
2-(4-Nitrophenyl)-1-(thiophen-2-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 3062042
3-(4-Fluoro-2-nitrophenyl)thiophene
CID 44249286
3-(5-Fluoro-2-nitrophenyl)thiophene
CID 44249287
3-(5-Fluoro-2,4-dinitrophenyl)thiophene
CID 44249394
4-(4-Fluoro-2-nitrophenyl)-2-nitrothiophene
CID 44249395

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile (CID 162400707) is 2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile is N#CC(c1ccc([N+](=O)[O-])cc1)c1cccs1.
What is the InChIKey of 2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile?
The InChIKey is WYERCXGRYZXKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S/c13-8-11(12-2-1-7-17-12)9-3-5-10(6-4-9)14(15)16/h1-7,11H.
What are the key properties of 2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile?
2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile has a molecular weight of 244.28 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 162400707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).