2-(2-nitrobut-1-enyl)furan

C8H9NO3 — CID 70585103

IUPAC2-(2-nitrobut-1-enyl)furan
SMILESCCC(=Cc1ccco1)[N+](=O)[O-]
InChIInChI=1S/C8H9NO3/c1-2-7(9(10)11)6-8-4-3-5-12-8/h3-6H,2H2,1H3
InChIKeyABXBDFAVAMWLLY-UHFFFAOYSA-N
MW167.16 g/mol
LogP2.31
Rot. Bonds3

About 2-(2-nitrobut-1-enyl)furan

2-(2-nitrobut-1-enyl)furan (PubChem CID 70585103) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-(2-nitrobut-1-enyl)furan.

Molecular Properties

Compound Name2-(2-nitrobut-1-enyl)furan
PubChem CID70585103
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-(2-nitrobut-1-enyl)furan
SMILESCCC(=Cc1ccco1)[N+](=O)[O-]
InChIInChI=1S/C8H9NO3/c1-2-7(9(10)11)6-8-4-3-5-12-8/h3-6H,2H2,1H3
InChIKeyABXBDFAVAMWLLY-UHFFFAOYSA-N
XLogP2.31
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 52.31
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-nitrobut-1-enyl)furan?
The IUPAC name of 2-(2-nitrobut-1-enyl)furan (CID 70585103) is 2-(2-nitrobut-1-enyl)furan.
What is the SMILES notation for 2-(2-nitrobut-1-enyl)furan?
The canonical SMILES for 2-(2-nitrobut-1-enyl)furan is CCC(=Cc1ccco1)[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrobut-1-enyl)furan?
The InChIKey is ABXBDFAVAMWLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-7(9(10)11)6-8-4-3-5-12-8/h3-6H,2H2,1H3.
What are the key properties of 2-(2-nitrobut-1-enyl)furan?
2-(2-nitrobut-1-enyl)furan has a molecular weight of 167.16 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrobut-1-enyl)furan is sourced from PubChem (CID 70585103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).