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

C17H19N3O4 — CID 46226874

IUPAC1-(2-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea
SMILESCC(C)Cc1ccccc1NC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C17H19N3O4/c1-11(2)9-12-5-3-4-6-14(12)18-17(22)19-15-8-7-13(20(23)24)10-16(15)21/h3-8,10-11,21H,9H2,1-2H3,(H2,18,19,22)
InChIKeyFKNDEQFEERZKOJ-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.14
Rot. Bonds5

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

1-(2-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea (PubChem CID 46226874) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-(2-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea
PubChem CID46226874
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name1-(2-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea
SMILESCC(C)Cc1ccccc1NC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C17H19N3O4/c1-11(2)9-12-5-3-4-6-14(12)18-17(22)19-15-8-7-13(20(23)24)10-16(15)21/h3-8,10-11,21H,9H2,1-2H3,(H2,18,19,22)
InChIKeyFKNDEQFEERZKOJ-UHFFFAOYSA-N
XLogP4.14
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.14
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-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea (CID 46226874) is 1-(2-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea is CC(C)Cc1ccccc1NC(=O)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 1-(2-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea?
The InChIKey is FKNDEQFEERZKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11(2)9-12-5-3-4-6-14(12)18-17(22)19-15-8-7-13(20(23)24)10-16(15)21/h3-8,10-11,21H,9H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(2-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea?
1-(2-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea has a molecular weight of 329.36 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea is sourced from PubChem (CID 46226874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).