1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea

C13H9FN4O6 — CID 4049205

IUPAC1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H9FN4O6/c14-9-3-1-7(17(21)22)5-10(9)15-13(20)16-11-6-8(18(23)24)2-4-12(11)19/h1-6,19H,(H2,15,16,20)
InChIKeyXPEVLVMYRUJBJC-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.99
Rot. Bonds4

About 1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea

1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea (PubChem CID 4049205) has the molecular formula C13H9FN4O6 and a molecular weight of 336.24 g/mol. Its IUPAC name is 1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea
PubChem CID4049205
Molecular FormulaC13H9FN4O6
Molecular Weight336.24 g/mol
Exact Mass336.05
IUPAC Name1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H9FN4O6/c14-9-3-1-7(17(21)22)5-10(9)15-13(20)16-11-6-8(18(23)24)2-4-12(11)19/h1-6,19H,(H2,15,16,20)
InChIKeyXPEVLVMYRUJBJC-UHFFFAOYSA-N
XLogP2.99
TPSA147.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

1-(2-Hydroxy-4-nitrophenyl)-3-phenylurea
CID 3618472
N-(4-Hydroxy-3-nitrophenyl)acetamide
CID 3322389
2-Bromo-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4089912
1-(2-Hydroxy-3-nitro-phenyl)-3-phenyl-urea
CID 11414633
Acetamide, N-(2-hydroxy-5-nitrophenyl)-
CID 3292867
Carbanilide, 2-hydroxy-5-nitrothio-
CID 3116400
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide
CID 3875514
N-(2-methoxy-5-nitrophenyl)-N'-phenylurea
CID 832985
1-(2-Hydroxy-5-nitro-phenyl)-3-phenyl-urea
CID 11818139
1-(4-Fluorophenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea
CID 145979094
N-(2-hydroxy-4-nitrophenyl)-N'-(2-fluorophenyl)urea
CID 21184605
N-(2-hydroxy-5-nitrophenyl)butanamide
CID 3599768

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea?
The IUPAC name of 1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea (CID 4049205) is 1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea?
The canonical SMILES for 1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea is O=C(Nc1cc([N+](=O)[O-])ccc1O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea?
The InChIKey is XPEVLVMYRUJBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O6/c14-9-3-1-7(17(21)22)5-10(9)15-13(20)16-11-6-8(18(23)24)2-4-12(11)19/h1-6,19H,(H2,15,16,20).
What are the key properties of 1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea?
1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea has a molecular weight of 336.24 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-nitrophenyl)-3-(2-hydroxy-5-nitrophenyl)urea is sourced from PubChem (CID 4049205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).