1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea

C13H9F2N3O4 — CID 46226786

IUPAC1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H9F2N3O4/c14-7-1-3-10(9(15)5-7)16-13(20)17-11-4-2-8(18(21)22)6-12(11)19/h1-6,19H,(H2,16,17,20)
InChIKeyWONVLINTRHHMHL-UHFFFAOYSA-N
MW309.23 g/mol
LogP3.22
Rot. Bonds3

About 1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea

1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea (PubChem CID 46226786) has the molecular formula C13H9F2N3O4 and a molecular weight of 309.23 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea
PubChem CID46226786
Molecular FormulaC13H9F2N3O4
Molecular Weight309.23 g/mol
Exact Mass309.06
IUPAC Name1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H9F2N3O4/c14-7-1-3-10(9(15)5-7)16-13(20)17-11-4-2-8(18(21)22)6-12(11)19/h1-6,19H,(H2,16,17,20)
InChIKeyWONVLINTRHHMHL-UHFFFAOYSA-N
XLogP3.22
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea (CID 46226786) is 1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea?
The InChIKey is WONVLINTRHHMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O4/c14-7-1-3-10(9(15)5-7)16-13(20)17-11-4-2-8(18(21)22)6-12(11)19/h1-6,19H,(H2,16,17,20).
What are the key properties of 1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea?
1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea has a molecular weight of 309.23 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea is sourced from PubChem (CID 46226786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).