2-(2-nitropropyl)thiophene

C7H9NO2S — CID 14451950

IUPAC2-(2-nitropropyl)thiophene
SMILESCC(Cc1cccs1)[N+](=O)[O-]
InChIInChI=1S/C7H9NO2S/c1-6(8(9)10)5-7-3-2-4-11-7/h2-4,6H,5H2,1H3
InChIKeyIHWBGUDNVKVSMR-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.96
Rot. Bonds3

About 2-(2-nitropropyl)thiophene

2-(2-nitropropyl)thiophene (PubChem CID 14451950) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-(2-nitropropyl)thiophene.

Molecular Properties

Compound Name2-(2-nitropropyl)thiophene
PubChem CID14451950
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name2-(2-nitropropyl)thiophene
SMILESCC(Cc1cccs1)[N+](=O)[O-]
InChIInChI=1S/C7H9NO2S/c1-6(8(9)10)5-7-3-2-4-11-7/h2-4,6H,5H2,1H3
InChIKeyIHWBGUDNVKVSMR-UHFFFAOYSA-N
XLogP1.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.96
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-(2-nitropropyl)thiophene?
The IUPAC name of 2-(2-nitropropyl)thiophene (CID 14451950) is 2-(2-nitropropyl)thiophene.
What is the SMILES notation for 2-(2-nitropropyl)thiophene?
The canonical SMILES for 2-(2-nitropropyl)thiophene is CC(Cc1cccs1)[N+](=O)[O-].
What is the InChIKey of 2-(2-nitropropyl)thiophene?
The InChIKey is IHWBGUDNVKVSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-6(8(9)10)5-7-3-2-4-11-7/h2-4,6H,5H2,1H3.
What are the key properties of 2-(2-nitropropyl)thiophene?
2-(2-nitropropyl)thiophene has a molecular weight of 171.22 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitropropyl)thiophene is sourced from PubChem (CID 14451950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).