2-isocyanato-5-nitrofuran

C5H2N2O4 — CID 21494134

IUPAC2-isocyanato-5-nitrofuran
SMILESO=C=Nc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C5H2N2O4/c8-3-6-4-1-2-5(11-4)7(9)10/h1-2H
InChIKeyDADDPUQESVFWTL-UHFFFAOYSA-N
MW154.08 g/mol
LogP1.16
Rot. Bonds2

About 2-isocyanato-5-nitrofuran

2-isocyanato-5-nitrofuran (PubChem CID 21494134) has the molecular formula C5H2N2O4 and a molecular weight of 154.08 g/mol. Its IUPAC name is 2-isocyanato-5-nitrofuran.

Molecular Properties

Compound Name2-isocyanato-5-nitrofuran
PubChem CID21494134
Molecular FormulaC5H2N2O4
Molecular Weight154.08 g/mol
Exact Mass154.00
IUPAC Name2-isocyanato-5-nitrofuran
SMILESO=C=Nc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C5H2N2O4/c8-3-6-4-1-2-5(11-4)7(9)10/h1-2H
InChIKeyDADDPUQESVFWTL-UHFFFAOYSA-N
XLogP1.16
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.08
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-isocyanato-5-(trifluoromethyl)furan
CID 83914787
2-(2-chloroethynyl)-5-nitrofuran
CID 21434741
(5-nitrofuran-2-yl) thiocyanate
CID 71338017
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
(2E)-N-hydroxy-5-nitrofuran-2-carboximidoyl chloride
CID 10888748
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
azane;5-nitrofuran-2-carbaldehyde
CID 174516774
(5-nitrofuran-2-yl)methanamine
CID 13211642
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
1-bromo-2-isocyanato-3-nitrobenzene
CID 115044885
2-isocyanato-5-methyl-1,3-dinitrobenzene
CID 169355114
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-5-nitrofuran?
The IUPAC name of 2-isocyanato-5-nitrofuran (CID 21494134) is 2-isocyanato-5-nitrofuran.
What is the SMILES notation for 2-isocyanato-5-nitrofuran?
The canonical SMILES for 2-isocyanato-5-nitrofuran is O=C=Nc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-isocyanato-5-nitrofuran?
The InChIKey is DADDPUQESVFWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2O4/c8-3-6-4-1-2-5(11-4)7(9)10/h1-2H.
What are the key properties of 2-isocyanato-5-nitrofuran?
2-isocyanato-5-nitrofuran has a molecular weight of 154.08 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-5-nitrofuran is sourced from PubChem (CID 21494134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).