2-(1-nitropent-4-en-2-yl)thiophene

C9H11NO2S — CID 11008886

IUPAC2-(1-nitropent-4-en-2-yl)thiophene
SMILESC=CCC(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C9H11NO2S/c1-2-4-8(7-10(11)12)9-5-3-6-13-9/h2-3,5-6,8H,1,4,7H2
InChIKeyBERRWHMLVYKCDB-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.68
Rot. Bonds5

About 2-(1-nitropent-4-en-2-yl)thiophene

2-(1-nitropent-4-en-2-yl)thiophene (PubChem CID 11008886) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(1-nitropent-4-en-2-yl)thiophene.

Molecular Properties

Compound Name2-(1-nitropent-4-en-2-yl)thiophene
PubChem CID11008886
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-(1-nitropent-4-en-2-yl)thiophene
SMILESC=CCC(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C9H11NO2S/c1-2-4-8(7-10(11)12)9-5-3-6-13-9/h2-3,5-6,8H,1,4,7H2
InChIKeyBERRWHMLVYKCDB-UHFFFAOYSA-N
XLogP2.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.68
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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Related Compounds

Thiophene, 2-(2-nitroethyl)-
CID 11105610
2-((1S,2R,5S)-3-methylene-5-nitro-2-(trifluoromethyl)cyclopentyl)thiophene
CID 145453086
2-[(1R,2R,3R)-2-fluoro-3-nitrocyclopropyl]thiophene
CID 164681134
2-[(2R)-1-nitrobutan-2-yl]thiophene
CID 11423996
2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
2-(1-Nitropropan-2-yl)thiophene
CID 12176586
2-(2-Nitropropyl)thiophene
CID 14451950
2-[1-(5-Ethyl-2-thienyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008579
2-[2-Nitro-1-(2-thienyl)propyl]sulfanylethanamine
CID 3008580
2-(2-Nitrocyclohexyl)thiophene
CID 15893520
2-(1-Nitrobutan-2-yl)thiophene
CID 11401189
AG-H-20477
CID 12164601

Frequently Asked Questions

What is the IUPAC name of 2-(1-nitropent-4-en-2-yl)thiophene?
The IUPAC name of 2-(1-nitropent-4-en-2-yl)thiophene (CID 11008886) is 2-(1-nitropent-4-en-2-yl)thiophene.
What is the SMILES notation for 2-(1-nitropent-4-en-2-yl)thiophene?
The canonical SMILES for 2-(1-nitropent-4-en-2-yl)thiophene is C=CCC(C[N+](=O)[O-])c1cccs1.
What is the InChIKey of 2-(1-nitropent-4-en-2-yl)thiophene?
The InChIKey is BERRWHMLVYKCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-2-4-8(7-10(11)12)9-5-3-6-13-9/h2-3,5-6,8H,1,4,7H2.
What are the key properties of 2-(1-nitropent-4-en-2-yl)thiophene?
2-(1-nitropent-4-en-2-yl)thiophene has a molecular weight of 197.26 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-nitropent-4-en-2-yl)thiophene is sourced from PubChem (CID 11008886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).