2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene

C11H10F3NO2S — CID 145453086

IUPAC2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene
SMILESC=C1C[C@H]([N+](=O)[O-])[C@@H](c2cccs2)[C@H]1C(F)(F)F
InChIInChI=1S/C11H10F3NO2S/c1-6-5-7(15(16)17)9(8-3-2-4-18-8)10(6)11(12,13)14/h2-4,7,9-10H,1,5H2/t7-,9-,10-/m0/s1
InChIKeyGEBHQXCBNDOUTM-HGNGGELXSA-N
MW277.27 g/mol
LogP3.62
Rot. Bonds2

About 2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene

2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene (PubChem CID 145453086) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is 2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene.

Molecular Properties

Compound Name2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene
PubChem CID145453086
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene
SMILESC=C1C[C@H]([N+](=O)[O-])[C@@H](c2cccs2)[C@H]1C(F)(F)F
InChIInChI=1S/C11H10F3NO2S/c1-6-5-7(15(16)17)9(8-3-2-4-18-8)10(6)11(12,13)14/h2-4,7,9-10H,1,5H2/t7-,9-,10-/m0/s1
InChIKeyGEBHQXCBNDOUTM-HGNGGELXSA-N
XLogP3.62
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene?
The IUPAC name of 2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene (CID 145453086) is 2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene.
What is the SMILES notation for 2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene?
The canonical SMILES for 2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene is C=C1C[C@H]([N+](=O)[O-])[C@@H](c2cccs2)[C@H]1C(F)(F)F.
What is the InChIKey of 2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene?
The InChIKey is GEBHQXCBNDOUTM-HGNGGELXSA-N. The full InChI is InChI=1S/C11H10F3NO2S/c1-6-5-7(15(16)17)9(8-3-2-4-18-8)10(6)11(12,13)14/h2-4,7,9-10H,1,5H2/t7-,9-,10-/m0/s1.
What are the key properties of 2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene?
2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene has a molecular weight of 277.27 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5S)-3-methylidene-5-nitro-2-(trifluoromethyl)cyclopentyl]thiophene is sourced from PubChem (CID 145453086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).