3-[(E)-2-nitropent-1-enyl]thiophene

C9H11NO2S — CID 19026388

IUPAC3-[(E)-2-nitropent-1-enyl]thiophene
SMILESCCC/C(=C\c1ccsc1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO2S/c1-2-3-9(10(11)12)6-8-4-5-13-7-8/h4-7H,2-3H2,1H3/b9-6+
InChIKeyYKELPGBPVZMHJV-RMKNXTFCSA-N
MW197.26 g/mol
LogP3.17
Rot. Bonds4

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

3-[(E)-2-nitropent-1-enyl]thiophene (PubChem CID 19026388) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-[(E)-2-nitropent-1-enyl]thiophene.

Molecular Properties

Compound Name3-[(E)-2-nitropent-1-enyl]thiophene
PubChem CID19026388
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-[(E)-2-nitropent-1-enyl]thiophene
SMILESCCC/C(=C\c1ccsc1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO2S/c1-2-3-9(10(11)12)6-8-4-5-13-7-8/h4-7H,2-3H2,1H3/b9-6+
InChIKeyYKELPGBPVZMHJV-RMKNXTFCSA-N
XLogP3.17
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 ≤ 53.17
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-[(E)-2-nitropent-1-enyl]thiophene?
The IUPAC name of 3-[(E)-2-nitropent-1-enyl]thiophene (CID 19026388) is 3-[(E)-2-nitropent-1-enyl]thiophene.
What is the SMILES notation for 3-[(E)-2-nitropent-1-enyl]thiophene?
The canonical SMILES for 3-[(E)-2-nitropent-1-enyl]thiophene is CCC/C(=C\c1ccsc1)[N+](=O)[O-].
What is the InChIKey of 3-[(E)-2-nitropent-1-enyl]thiophene?
The InChIKey is YKELPGBPVZMHJV-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-2-3-9(10(11)12)6-8-4-5-13-7-8/h4-7H,2-3H2,1H3/b9-6+.
What are the key properties of 3-[(E)-2-nitropent-1-enyl]thiophene?
3-[(E)-2-nitropent-1-enyl]thiophene has a molecular weight of 197.26 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-nitropent-1-enyl]thiophene is sourced from PubChem (CID 19026388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).