1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea

C15H15N3O4 — CID 46226837

IUPAC1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea
SMILESCc1ccc(C)c(NC(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C15H15N3O4/c1-9-3-4-10(2)13(7-9)17-15(20)16-12-6-5-11(18(21)22)8-14(12)19/h3-8,19H,1-2H3,(H2,16,17,20)
InChIKeyGQZZDHNGCNNYQF-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.56
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea

1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea (PubChem CID 46226837) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea
PubChem CID46226837
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea
SMILESCc1ccc(C)c(NC(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C15H15N3O4/c1-9-3-4-10(2)13(7-9)17-15(20)16-12-6-5-11(18(21)22)8-14(12)19/h3-8,19H,1-2H3,(H2,16,17,20)
InChIKeyGQZZDHNGCNNYQF-UHFFFAOYSA-N
XLogP3.56
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.56
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-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea (CID 46226837) is 1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea is Cc1ccc(C)c(NC(=O)Nc2ccc([N+](=O)[O-])cc2O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea?
The InChIKey is GQZZDHNGCNNYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-9-3-4-10(2)13(7-9)17-15(20)16-12-6-5-11(18(21)22)8-14(12)19/h3-8,19H,1-2H3,(H2,16,17,20).
What are the key properties of 1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea?
1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea has a molecular weight of 301.30 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea is sourced from PubChem (CID 46226837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).