3-(2-nitrobut-1-enyl)furan

C8H9NO3 — CID 76987046

IUPAC3-(2-nitrobut-1-enyl)furan
SMILESCCC(=Cc1ccoc1)[N+](=O)[O-]
InChIInChI=1S/C8H9NO3/c1-2-8(9(10)11)5-7-3-4-12-6-7/h3-6H,2H2,1H3
InChIKeyGOTRXJZBJNRIOY-UHFFFAOYSA-N
MW167.16 g/mol
LogP2.31
Rot. Bonds3

About 3-(2-nitrobut-1-enyl)furan

3-(2-nitrobut-1-enyl)furan (PubChem CID 76987046) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-(2-nitrobut-1-enyl)furan.

Molecular Properties

Compound Name3-(2-nitrobut-1-enyl)furan
PubChem CID76987046
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-(2-nitrobut-1-enyl)furan
SMILESCCC(=Cc1ccoc1)[N+](=O)[O-]
InChIInChI=1S/C8H9NO3/c1-2-8(9(10)11)5-7-3-4-12-6-7/h3-6H,2H2,1H3
InChIKeyGOTRXJZBJNRIOY-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 3-(2-nitrobut-1-enyl)furan?
The IUPAC name of 3-(2-nitrobut-1-enyl)furan (CID 76987046) is 3-(2-nitrobut-1-enyl)furan.
What is the SMILES notation for 3-(2-nitrobut-1-enyl)furan?
The canonical SMILES for 3-(2-nitrobut-1-enyl)furan is CCC(=Cc1ccoc1)[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrobut-1-enyl)furan?
The InChIKey is GOTRXJZBJNRIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-8(9(10)11)5-7-3-4-12-6-7/h3-6H,2H2,1H3.
What are the key properties of 3-(2-nitrobut-1-enyl)furan?
3-(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 3-(2-nitrobut-1-enyl)furan is sourced from PubChem (CID 76987046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).