3,4-dinitrofuran-2-amine

C4H3N3O5 — CID 175329001

IUPAC3,4-dinitrofuran-2-amine
SMILESNc1occ([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C4H3N3O5/c5-4-3(7(10)11)2(1-12-4)6(8)9/h1H,5H2
InChIKeyAXQMDNLJVAGSQH-UHFFFAOYSA-N
MW173.08 g/mol
LogP0.68
Rot. Bonds2

About 3,4-dinitrofuran-2-amine

3,4-dinitrofuran-2-amine (PubChem CID 175329001) has the molecular formula C4H3N3O5 and a molecular weight of 173.08 g/mol. Its IUPAC name is 3,4-dinitrofuran-2-amine.

Molecular Properties

Compound Name3,4-dinitrofuran-2-amine
PubChem CID175329001
Molecular FormulaC4H3N3O5
Molecular Weight173.08 g/mol
Exact Mass173.01
IUPAC Name3,4-dinitrofuran-2-amine
SMILESNc1occ([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C4H3N3O5/c5-4-3(7(10)11)2(1-12-4)6(8)9/h1H,5H2
InChIKeyAXQMDNLJVAGSQH-UHFFFAOYSA-N
XLogP0.68
TPSA125.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.08
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3,4-dinitrofuran-2-amine?
The IUPAC name of 3,4-dinitrofuran-2-amine (CID 175329001) is 3,4-dinitrofuran-2-amine.
What is the SMILES notation for 3,4-dinitrofuran-2-amine?
The canonical SMILES for 3,4-dinitrofuran-2-amine is Nc1occ([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 3,4-dinitrofuran-2-amine?
The InChIKey is AXQMDNLJVAGSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O5/c5-4-3(7(10)11)2(1-12-4)6(8)9/h1H,5H2.
What are the key properties of 3,4-dinitrofuran-2-amine?
3,4-dinitrofuran-2-amine has a molecular weight of 173.08 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitrofuran-2-amine is sourced from PubChem (CID 175329001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).