3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene

C9H11NO2S — CID 115347800

IUPAC3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene
SMILESCC(C)/C(=C/c1ccsc1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO2S/c1-7(2)9(10(11)12)5-8-3-4-13-6-8/h3-7H,1-2H3/b9-5-
InChIKeyUZYRFVFRUXCYFB-UITAMQMPSA-N
MW197.26 g/mol
LogP3.02
Rot. Bonds3

About 3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene

3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene (PubChem CID 115347800) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene.

Molecular Properties

Compound Name3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene
PubChem CID115347800
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene
SMILESCC(C)/C(=C/c1ccsc1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO2S/c1-7(2)9(10(11)12)5-8-3-4-13-6-8/h3-7H,1-2H3/b9-5-
InChIKeyUZYRFVFRUXCYFB-UITAMQMPSA-N
XLogP3.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 53.02
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-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene?
The IUPAC name of 3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene (CID 115347800) is 3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene.
What is the SMILES notation for 3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene?
The canonical SMILES for 3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene is CC(C)/C(=C/c1ccsc1)[N+](=O)[O-].
What is the InChIKey of 3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene?
The InChIKey is UZYRFVFRUXCYFB-UITAMQMPSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-7(2)9(10(11)12)5-8-3-4-13-6-8/h3-7H,1-2H3/b9-5-.
What are the key properties of 3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene?
3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene has a molecular weight of 197.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene is sourced from PubChem (CID 115347800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).