2,6-difluoro-3-nitrobenzoyl isocyanate

C8H2F2N2O4 — CID 23038946

IUPAC2,6-difluoro-3-nitrobenzoyl isocyanate
SMILESO=C=NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H2F2N2O4/c9-4-1-2-5(12(15)16)7(10)6(4)8(14)11-3-13/h1-2H
InChIKeyQMGGIOMIIDKRPO-UHFFFAOYSA-N
MW228.11 g/mol
LogP1.35
Rot. Bonds2

About 2,6-difluoro-3-nitrobenzoyl isocyanate

2,6-difluoro-3-nitrobenzoyl isocyanate (PubChem CID 23038946) has the molecular formula C8H2F2N2O4 and a molecular weight of 228.11 g/mol. Its IUPAC name is 2,6-difluoro-3-nitrobenzoyl isocyanate.

Molecular Properties

Compound Name2,6-difluoro-3-nitrobenzoyl isocyanate
PubChem CID23038946
Molecular FormulaC8H2F2N2O4
Molecular Weight228.11 g/mol
Exact Mass228.00
IUPAC Name2,6-difluoro-3-nitrobenzoyl isocyanate
SMILESO=C=NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H2F2N2O4/c9-4-1-2-5(12(15)16)7(10)6(4)8(14)11-3-13/h1-2H
InChIKeyQMGGIOMIIDKRPO-UHFFFAOYSA-N
XLogP1.35
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,6-difluoro-3-nitrobenzamide
CID 2780101
2,6-difluoro-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79755848
2,6-difluoro-N'-methyl-3-nitrobenzenecarboximidamide
CID 79768181
3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid
CID 170887010
[(2,6-difluoro-3-nitrobenzoyl)amino]urea
CID 79772861
1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone
CID 79773473
1-(2,6-difluoro-3-nitrophenyl)ethanimine
CID 118580071
1-(2,6-difluoro-3-nitrophenyl)-2-(4-fluorophenyl)ethanone
CID 79757959
oxan-4-yl 2,6-difluoro-3-nitrobenzoate
CID 107123586
(2,6-difluoro-3-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 79773761
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-nitrobenzoyl isocyanate?
The IUPAC name of 2,6-difluoro-3-nitrobenzoyl isocyanate (CID 23038946) is 2,6-difluoro-3-nitrobenzoyl isocyanate.
What is the SMILES notation for 2,6-difluoro-3-nitrobenzoyl isocyanate?
The canonical SMILES for 2,6-difluoro-3-nitrobenzoyl isocyanate is O=C=NC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2,6-difluoro-3-nitrobenzoyl isocyanate?
The InChIKey is QMGGIOMIIDKRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F2N2O4/c9-4-1-2-5(12(15)16)7(10)6(4)8(14)11-3-13/h1-2H.
What are the key properties of 2,6-difluoro-3-nitrobenzoyl isocyanate?
2,6-difluoro-3-nitrobenzoyl isocyanate has a molecular weight of 228.11 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-nitrobenzoyl isocyanate is sourced from PubChem (CID 23038946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).