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

C14H9F3N4O5 — CID 22503862

IUPAC1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9F3N4O5/c15-14(16,17)8-1-6-11(12(7-8)21(25)26)19-13(22)18-9-2-4-10(5-3-9)20(23)24/h1-7H,(H2,18,19,22)
InChIKeyYSOKUWXKCKBZIQ-UHFFFAOYSA-N
MW370.24 g/mol
LogP4.17
Rot. Bonds4

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

1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea (PubChem CID 22503862) has the molecular formula C14H9F3N4O5 and a molecular weight of 370.24 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea
PubChem CID22503862
Molecular FormulaC14H9F3N4O5
Molecular Weight370.24 g/mol
Exact Mass370.05
IUPAC Name1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9F3N4O5/c15-14(16,17)8-1-6-11(12(7-8)21(25)26)19-13(22)18-9-2-4-10(5-3-9)20(23)24/h1-7H,(H2,18,19,22)
InChIKeyYSOKUWXKCKBZIQ-UHFFFAOYSA-N
XLogP4.17
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea (CID 22503862) is 1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea?
The InChIKey is YSOKUWXKCKBZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O5/c15-14(16,17)8-1-6-11(12(7-8)21(25)26)19-13(22)18-9-2-4-10(5-3-9)20(23)24/h1-7H,(H2,18,19,22).
What are the key properties of 1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea?
1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 370.24 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22503862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).