3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene

C8H9NO2S — CID 6066075

IUPAC3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene
SMILESC/C(=C\c1sccc1C)[N+](=O)[O-]
InChIInChI=1S/C8H9NO2S/c1-6-3-4-12-8(6)5-7(2)9(10)11/h3-5H,1-2H3/b7-5+
InChIKeyXAIOJTJIVZHGIA-FNORWQNLSA-N
MW183.23 g/mol
LogP2.69
Rot. Bonds2

About 3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene

3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene (PubChem CID 6066075) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene.

Molecular Properties

Compound Name3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene
PubChem CID6066075
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene
SMILESC/C(=C\c1sccc1C)[N+](=O)[O-]
InChIInChI=1S/C8H9NO2S/c1-6-3-4-12-8(6)5-7(2)9(10)11/h3-5H,1-2H3/b7-5+
InChIKeyXAIOJTJIVZHGIA-FNORWQNLSA-N
XLogP2.69
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 52.69
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-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene?
The IUPAC name of 3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene (CID 6066075) is 3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene.
What is the SMILES notation for 3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene?
The canonical SMILES for 3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene is C/C(=C\c1sccc1C)[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene?
The InChIKey is XAIOJTJIVZHGIA-FNORWQNLSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-6-3-4-12-8(6)5-7(2)9(10)11/h3-5H,1-2H3/b7-5+.
What are the key properties of 3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene?
3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene has a molecular weight of 183.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-2-nitroprop-1-enyl]thiophene is sourced from PubChem (CID 6066075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).