3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene

C6H7NO2S — CID 66807345

IUPAC3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene
SMILESO=[N+]([O-])/C=C/C1C=CSC1
InChIInChI=1S/C6H7NO2S/c8-7(9)3-1-6-2-4-10-5-6/h1-4,6H,5H2/b3-1+
InChIKeyHLAXLOKVJOUJFI-HNQUOIGGSA-N
MW157.19 g/mol
LogP1.65
Rot. Bonds2

About 3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene

3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene (PubChem CID 66807345) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene.

Molecular Properties

Compound Name3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene
PubChem CID66807345
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene
SMILESO=[N+]([O-])/C=C/C1C=CSC1
InChIInChI=1S/C6H7NO2S/c8-7(9)3-1-6-2-4-10-5-6/h1-4,6H,5H2/b3-1+
InChIKeyHLAXLOKVJOUJFI-HNQUOIGGSA-N
XLogP1.65
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene?
The IUPAC name of 3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene (CID 66807345) is 3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene.
What is the SMILES notation for 3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene?
The canonical SMILES for 3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene is O=[N+]([O-])/C=C/C1C=CSC1.
What is the InChIKey of 3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene?
The InChIKey is HLAXLOKVJOUJFI-HNQUOIGGSA-N. The full InChI is InChI=1S/C6H7NO2S/c8-7(9)3-1-6-2-4-10-5-6/h1-4,6H,5H2/b3-1+.
What are the key properties of 3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene?
3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene has a molecular weight of 157.19 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene is sourced from PubChem (CID 66807345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).