1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea

C14H11FN4O4 — CID 137050262

IUPAC1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)Nc1ccc(F)cc1
InChIInChI=1S/C14H11FN4O4/c15-10-2-4-11(5-3-10)17-14(21)18-16-8-9-1-6-13(20)12(7-9)19(22)23/h1-8,20H,(H2,17,18,21)/b16-8+
InChIKeySMIRYBUPYUPCJH-LZYBPNLTSA-N
MW318.26 g/mol
LogP2.60
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea

1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea (PubChem CID 137050262) has the molecular formula C14H11FN4O4 and a molecular weight of 318.26 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea
PubChem CID137050262
Molecular FormulaC14H11FN4O4
Molecular Weight318.26 g/mol
Exact Mass318.08
IUPAC Name1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)Nc1ccc(F)cc1
InChIInChI=1S/C14H11FN4O4/c15-10-2-4-11(5-3-10)17-14(21)18-16-8-9-1-6-13(20)12(7-9)19(22)23/h1-8,20H,(H2,17,18,21)/b16-8+
InChIKeySMIRYBUPYUPCJH-LZYBPNLTSA-N
XLogP2.60
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea (CID 137050262) is 1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea is O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea?
The InChIKey is SMIRYBUPYUPCJH-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11FN4O4/c15-10-2-4-11(5-3-10)17-14(21)18-16-8-9-1-6-13(20)12(7-9)19(22)23/h1-8,20H,(H2,17,18,21)/b16-8+.
What are the key properties of 1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea?
1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea has a molecular weight of 318.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 137050262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).