3,4-dinitrofuran

C4H2N2O5 — CID 86073065

IUPAC3,4-dinitrofuran
SMILESO=[N+]([O-])c1cocc1[N+](=O)[O-]
InChIInChI=1S/C4H2N2O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H
InChIKeySEMGVQCMDZDYDO-UHFFFAOYSA-N
MW158.07 g/mol
LogP1.10
Rot. Bonds2

About 3,4-dinitrofuran

3,4-dinitrofuran (PubChem CID 86073065) has the molecular formula C4H2N2O5 and a molecular weight of 158.07 g/mol. Its IUPAC name is 3,4-dinitrofuran.

Molecular Properties

Compound Name3,4-dinitrofuran
PubChem CID86073065
Molecular FormulaC4H2N2O5
Molecular Weight158.07 g/mol
Exact Mass158.00
IUPAC Name3,4-dinitrofuran
SMILESO=[N+]([O-])c1cocc1[N+](=O)[O-]
InChIInChI=1S/C4H2N2O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H
InChIKeySEMGVQCMDZDYDO-UHFFFAOYSA-N
XLogP1.10
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

3-Nitro-furan
CID 13268157
Dinitrofuran
CID 19879835
N-(4-nitrofuran-3-yl)nitramide
CID 19377257
3-Ethenyl-4-nitrofuran
CID 91112899
3-Methyl-4-nitrofuran
CID 117736272
3,4-Diisocyanatofuran
CID 119094245
4-Nitrofuran-3-thiol
CID 139909767
Methanol;3-nitrofuran
CID 146424856
(4,5-Dinitrofuran-3-yl)boronic acid
CID 151729220
3-Azido-4-nitrofuran
CID 152123562
3,4-Dinitrofuran-2-amine
CID 175329001
4-Nitrofuran-3-amine
CID 55290345

Frequently Asked Questions

What is the IUPAC name of 3,4-dinitrofuran?
The IUPAC name of 3,4-dinitrofuran (CID 86073065) is 3,4-dinitrofuran.
What is the SMILES notation for 3,4-dinitrofuran?
The canonical SMILES for 3,4-dinitrofuran is O=[N+]([O-])c1cocc1[N+](=O)[O-].
What is the InChIKey of 3,4-dinitrofuran?
The InChIKey is SEMGVQCMDZDYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H.
What are the key properties of 3,4-dinitrofuran?
3,4-dinitrofuran has a molecular weight of 158.07 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitrofuran is sourced from PubChem (CID 86073065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).