2-[(E)-1-nitropent-3-en-2-yl]thiophene

C9H11NO2S — CID 102232606

IUPAC2-[(E)-1-nitropent-3-en-2-yl]thiophene
SMILESC/C=C/C(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C9H11NO2S/c1-2-4-8(7-10(11)12)9-5-3-6-13-9/h2-6,8H,7H2,1H3/b4-2+
InChIKeyFYSFXRHBNOWHNG-DUXPYHPUSA-N
MW197.26 g/mol
LogP2.68
Rot. Bonds4

About 2-[(E)-1-nitropent-3-en-2-yl]thiophene

2-[(E)-1-nitropent-3-en-2-yl]thiophene (PubChem CID 102232606) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-[(E)-1-nitropent-3-en-2-yl]thiophene.

Molecular Properties

Compound Name2-[(E)-1-nitropent-3-en-2-yl]thiophene
PubChem CID102232606
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-[(E)-1-nitropent-3-en-2-yl]thiophene
SMILESC/C=C/C(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C9H11NO2S/c1-2-4-8(7-10(11)12)9-5-3-6-13-9/h2-6,8H,7H2,1H3/b4-2+
InChIKeyFYSFXRHBNOWHNG-DUXPYHPUSA-N
XLogP2.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-nitropent-3-en-2-yl]thiophene?
The IUPAC name of 2-[(E)-1-nitropent-3-en-2-yl]thiophene (CID 102232606) is 2-[(E)-1-nitropent-3-en-2-yl]thiophene.
What is the SMILES notation for 2-[(E)-1-nitropent-3-en-2-yl]thiophene?
The canonical SMILES for 2-[(E)-1-nitropent-3-en-2-yl]thiophene is C/C=C/C(C[N+](=O)[O-])c1cccs1.
What is the InChIKey of 2-[(E)-1-nitropent-3-en-2-yl]thiophene?
The InChIKey is FYSFXRHBNOWHNG-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-2-4-8(7-10(11)12)9-5-3-6-13-9/h2-6,8H,7H2,1H3/b4-2+.
What are the key properties of 2-[(E)-1-nitropent-3-en-2-yl]thiophene?
2-[(E)-1-nitropent-3-en-2-yl]thiophene has a molecular weight of 197.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-nitropent-3-en-2-yl]thiophene is sourced from PubChem (CID 102232606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).