2-(1-nitroethenyl)thiophene

C6H5NO2S — CID 23057404

IUPAC2-(1-nitroethenyl)thiophene
SMILESC=C(c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C6H5NO2S/c1-5(7(8)9)6-3-2-4-10-6/h2-4H,1H2
InChIKeySAVQKAPUDQZMEH-UHFFFAOYSA-N
MW155.18 g/mol
LogP2.00
Rot. Bonds2

About 2-(1-nitroethenyl)thiophene

2-(1-nitroethenyl)thiophene (PubChem CID 23057404) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 2-(1-nitroethenyl)thiophene.

Molecular Properties

Compound Name2-(1-nitroethenyl)thiophene
PubChem CID23057404
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name2-(1-nitroethenyl)thiophene
SMILESC=C(c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C6H5NO2S/c1-5(7(8)9)6-3-2-4-10-6/h2-4H,1H2
InChIKeySAVQKAPUDQZMEH-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
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 2-(1-nitroethenyl)thiophene?
The IUPAC name of 2-(1-nitroethenyl)thiophene (CID 23057404) is 2-(1-nitroethenyl)thiophene.
What is the SMILES notation for 2-(1-nitroethenyl)thiophene?
The canonical SMILES for 2-(1-nitroethenyl)thiophene is C=C(c1cccs1)[N+](=O)[O-].
What is the InChIKey of 2-(1-nitroethenyl)thiophene?
The InChIKey is SAVQKAPUDQZMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c1-5(7(8)9)6-3-2-4-10-6/h2-4H,1H2.
What are the key properties of 2-(1-nitroethenyl)thiophene?
2-(1-nitroethenyl)thiophene has a molecular weight of 155.18 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-nitroethenyl)thiophene is sourced from PubChem (CID 23057404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).