4-(5-nitrofuran-2-yl)but-3-en-1-amine

C8H10N2O3 — CID 76997154

IUPAC4-(5-nitrofuran-2-yl)but-3-en-1-amine
SMILESNCCC=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H10N2O3/c9-6-2-1-3-7-4-5-8(13-7)10(11)12/h1,3-5H,2,6,9H2
InChIKeyKWWQLDRQAIDHFM-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.55
Rot. Bonds4

About 4-(5-nitrofuran-2-yl)but-3-en-1-amine

4-(5-nitrofuran-2-yl)but-3-en-1-amine (PubChem CID 76997154) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 4-(5-nitrofuran-2-yl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(5-nitrofuran-2-yl)but-3-en-1-amine
PubChem CID76997154
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name4-(5-nitrofuran-2-yl)but-3-en-1-amine
SMILESNCCC=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H10N2O3/c9-6-2-1-3-7-4-5-8(13-7)10(11)12/h1,3-5H,2,6,9H2
InChIKeyKWWQLDRQAIDHFM-UHFFFAOYSA-N
XLogP1.55
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(5-nitrofuran-2-yl)but-3-en-1-amine?
The IUPAC name of 4-(5-nitrofuran-2-yl)but-3-en-1-amine (CID 76997154) is 4-(5-nitrofuran-2-yl)but-3-en-1-amine.
What is the SMILES notation for 4-(5-nitrofuran-2-yl)but-3-en-1-amine?
The canonical SMILES for 4-(5-nitrofuran-2-yl)but-3-en-1-amine is NCCC=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 4-(5-nitrofuran-2-yl)but-3-en-1-amine?
The InChIKey is KWWQLDRQAIDHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c9-6-2-1-3-7-4-5-8(13-7)10(11)12/h1,3-5H,2,6,9H2.
What are the key properties of 4-(5-nitrofuran-2-yl)but-3-en-1-amine?
4-(5-nitrofuran-2-yl)but-3-en-1-amine has a molecular weight of 182.18 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitrofuran-2-yl)but-3-en-1-amine is sourced from PubChem (CID 76997154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).