1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea

C28H20F6N6O8 — CID 157365653

IUPAC1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1C(F)(F)F.O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/2C14H10F3N3O4/c2*15-14(16,17)9-3-1-2-4-10(9)18-13(22)19-11-6-5-8(20(23)24)7-12(11)21/h2*1-7,21H,(H2,18,19,22)
InChIKeyBJDKKNRZCNMYMU-UHFFFAOYSA-N
MW682.49 g/mol
LogP7.93
Rot. Bonds6

About 1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea

1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 157365653) has the molecular formula C28H20F6N6O8 and a molecular weight of 682.49 g/mol. Its IUPAC name is 1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID157365653
Molecular FormulaC28H20F6N6O8
Molecular Weight682.49 g/mol
Exact Mass682.12
IUPAC Name1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1C(F)(F)F.O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/2C14H10F3N3O4/c2*15-14(16,17)9-3-1-2-4-10(9)18-13(22)19-11-6-5-8(20(23)24)7-12(11)21/h2*1-7,21H,(H2,18,19,22)
InChIKeyBJDKKNRZCNMYMU-UHFFFAOYSA-N
XLogP7.93
TPSA209.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.49
LogP ≤ 57.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-ethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea
CID 21184795
N-[2-[(2-hydroxy-4-nitrophenyl)carbamoylamino]phenyl]benzamide
CID 21184645
1-(2-hydroxy-4-nitrophenyl)-3-(2-methylsulfanyloxyphenyl)urea
CID 57185381
1-(2-hydroxy-4-nitrophenyl)-3-(2-propylphenyl)urea
CID 46196416
(2R)-2,3,3,3-tetrafluoro-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 7285095
2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate
CID 107746041
1-(3,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea
CID 46226805
2-hydroxy-5-nitro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide
CID 141401924
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
1-cyclopropyl-3-(2-hydroxy-4-nitrophenyl)urea
CID 107745859
N-[(2-hydroxy-4-nitrophenyl)carbamoyl]-2-methylpropanamide
CID 70210043
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 157365653) is 1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1C(F)(F)F.O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is BJDKKNRZCNMYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10F3N3O4/c2*15-14(16,17)9-3-1-2-4-10(9)18-13(22)19-11-6-5-8(20(23)24)7-12(11)21/h2*1-7,21H,(H2,18,19,22).
What are the key properties of 1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 682.49 g/mol, XLogP of 7.93, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 157365653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).