[(2,6-difluoro-3-nitrobenzoyl)amino]urea

C8H6F2N4O4 — CID 79772861

IUPAC[(2,6-difluoro-3-nitrobenzoyl)amino]urea
SMILESNC(=O)NNC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H6F2N4O4/c9-3-1-2-4(14(17)18)6(10)5(3)7(15)12-13-8(11)16/h1-2H,(H,12,15)(H3,11,13,16)
InChIKeyVAPOAFHFSNZFCC-UHFFFAOYSA-N
MW260.16 g/mol
LogP0.19
Rot. Bonds2

About [(2,6-difluoro-3-nitrobenzoyl)amino]urea

[(2,6-difluoro-3-nitrobenzoyl)amino]urea (PubChem CID 79772861) has the molecular formula C8H6F2N4O4 and a molecular weight of 260.16 g/mol. Its IUPAC name is [(2,6-difluoro-3-nitrobenzoyl)amino]urea.

Molecular Properties

Compound Name[(2,6-difluoro-3-nitrobenzoyl)amino]urea
PubChem CID79772861
Molecular FormulaC8H6F2N4O4
Molecular Weight260.16 g/mol
Exact Mass260.04
IUPAC Name[(2,6-difluoro-3-nitrobenzoyl)amino]urea
SMILESNC(=O)NNC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H6F2N4O4/c9-3-1-2-4(14(17)18)6(10)5(3)7(15)12-13-8(11)16/h1-2H,(H,12,15)(H3,11,13,16)
InChIKeyVAPOAFHFSNZFCC-UHFFFAOYSA-N
XLogP0.19
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 50.19
H-Bond Donors ≤ 53
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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Related Compounds

N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
2,6-difluoro-3-nitrobenzamide
CID 2780101
N-(3-aminocyclobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773263
N-(2-aminocyclopropyl)-2,6-difluoro-3-nitrobenzamide
CID 79773195
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 106096207
2,6-difluoro-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79755848
N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773252
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide
CID 103740040
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
N-[2-(aminomethyl)cyclopentyl]-2,6-difluoro-3-nitrobenzamide
CID 79760259
N-(2-aminocyclopentyl)-2,6-difluoro-3-nitrobenzamide
CID 79773409
N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide
CID 79758988

Frequently Asked Questions

What is the IUPAC name of [(2,6-difluoro-3-nitrobenzoyl)amino]urea?
The IUPAC name of [(2,6-difluoro-3-nitrobenzoyl)amino]urea (CID 79772861) is [(2,6-difluoro-3-nitrobenzoyl)amino]urea.
What is the SMILES notation for [(2,6-difluoro-3-nitrobenzoyl)amino]urea?
The canonical SMILES for [(2,6-difluoro-3-nitrobenzoyl)amino]urea is NC(=O)NNC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of [(2,6-difluoro-3-nitrobenzoyl)amino]urea?
The InChIKey is VAPOAFHFSNZFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N4O4/c9-3-1-2-4(14(17)18)6(10)5(3)7(15)12-13-8(11)16/h1-2H,(H,12,15)(H3,11,13,16).
What are the key properties of [(2,6-difluoro-3-nitrobenzoyl)amino]urea?
[(2,6-difluoro-3-nitrobenzoyl)amino]urea has a molecular weight of 260.16 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,6-difluoro-3-nitrobenzoyl)amino]urea is sourced from PubChem (CID 79772861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).