2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene

C9H11NO2S — CID 3640843

IUPAC2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene
SMILESCC(=Cc1cc(C)sc1C)[N+](=O)[O-]
InChIInChI=1S/C9H11NO2S/c1-6(10(11)12)4-9-5-7(2)13-8(9)3/h4-5H,1-3H3
InChIKeyQBJVUCUFFRPXQM-UHFFFAOYSA-N
MW197.26 g/mol
LogP3.00
Rot. Bonds2

About 2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene

2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene (PubChem CID 3640843) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene.

Molecular Properties

Compound Name2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene
PubChem CID3640843
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene
SMILESCC(=Cc1cc(C)sc1C)[N+](=O)[O-]
InChIInChI=1S/C9H11NO2S/c1-6(10(11)12)4-9-5-7(2)13-8(9)3/h4-5H,1-3H3
InChIKeyQBJVUCUFFRPXQM-UHFFFAOYSA-N
XLogP3.00
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 53.00
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 2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene?
The IUPAC name of 2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene (CID 3640843) is 2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene.
What is the SMILES notation for 2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene?
The canonical SMILES for 2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene is CC(=Cc1cc(C)sc1C)[N+](=O)[O-].
What is the InChIKey of 2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene?
The InChIKey is QBJVUCUFFRPXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-6(10(11)12)4-9-5-7(2)13-8(9)3/h4-5H,1-3H3.
What are the key properties of 2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene?
2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene has a molecular weight of 197.26 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-(2-nitroprop-1-enyl)thiophene is sourced from PubChem (CID 3640843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).