2-ethenyl-4-nitrothiophene

C6H5NO2S — CID 12583154

IUPAC2-ethenyl-4-nitrothiophene
SMILESC=Cc1cc([N+](=O)[O-])cs1
InChIInChI=1S/C6H5NO2S/c1-2-6-3-5(4-10-6)7(8)9/h2-4H,1H2
InChIKeyZURNSRMOCQLPMA-UHFFFAOYSA-N
MW155.18 g/mol
LogP2.30
Rot. Bonds2

About 2-ethenyl-4-nitrothiophene

2-ethenyl-4-nitrothiophene (PubChem CID 12583154) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 2-ethenyl-4-nitrothiophene.

Molecular Properties

Compound Name2-ethenyl-4-nitrothiophene
PubChem CID12583154
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name2-ethenyl-4-nitrothiophene
SMILESC=Cc1cc([N+](=O)[O-])cs1
InChIInChI=1S/C6H5NO2S/c1-2-6-3-5(4-10-6)7(8)9/h2-4H,1H2
InChIKeyZURNSRMOCQLPMA-UHFFFAOYSA-N
XLogP2.30
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-Methyl-5-nitrothiophene
CID 13949280
2-Bromo-5-methyl-3-nitrothiophene
CID 14967484
2-Methyl-3,5-dinitrothiophene
CID 292195
4-Nitrothiophene-2-carbonitrile
CID 819044
2-Methyl-3-nitrothiophene
CID 12216229
3-Nitro-2,2'-bithiophene
CID 12515491
2,5-Dimethyl-3-nitrothiophene
CID 12626347
2-Ethyl-5-nitrothiophene
CID 13742234
Thienylnitroethylene
CID 23057404
2-Methyl-3-nitro-5-(trifluoromethyl)thiophene
CID 126618465
3-Nitro-2-(trifluoromethyl)thiophene
CID 130775630
4-Nitroso-2-(trifluoromethyl)thiophene;propane
CID 145600124

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4-nitrothiophene?
The IUPAC name of 2-ethenyl-4-nitrothiophene (CID 12583154) is 2-ethenyl-4-nitrothiophene.
What is the SMILES notation for 2-ethenyl-4-nitrothiophene?
The canonical SMILES for 2-ethenyl-4-nitrothiophene is C=Cc1cc([N+](=O)[O-])cs1.
What is the InChIKey of 2-ethenyl-4-nitrothiophene?
The InChIKey is ZURNSRMOCQLPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c1-2-6-3-5(4-10-6)7(8)9/h2-4H,1H2.
What are the key properties of 2-ethenyl-4-nitrothiophene?
2-ethenyl-4-nitrothiophene has a molecular weight of 155.18 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-nitrothiophene is sourced from PubChem (CID 12583154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).