1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea

C19H23N3O4 — CID 46226772

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C19H23N3O4/c1-11(2)14-6-5-7-15(12(3)4)18(14)21-19(24)20-16-9-8-13(22(25)26)10-17(16)23/h5-12,23H,1-4H3,(H2,20,21,24)
InChIKeyHOWRVBLEEPYBSQ-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.19
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea

1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea (PubChem CID 46226772) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea
PubChem CID46226772
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C19H23N3O4/c1-11(2)14-6-5-7-15(12(3)4)18(14)21-19(24)20-16-9-8-13(22(25)26)10-17(16)23/h5-12,23H,1-4H3,(H2,20,21,24)
InChIKeyHOWRVBLEEPYBSQ-UHFFFAOYSA-N
XLogP5.19
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.19
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'}

Analyze 1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea (CID 46226772) is 1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea?
The InChIKey is HOWRVBLEEPYBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-11(2)14-6-5-7-15(12(3)4)18(14)21-19(24)20-16-9-8-13(22(25)26)10-17(16)23/h5-12,23H,1-4H3,(H2,20,21,24).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea has a molecular weight of 357.41 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-hydroxy-4-nitrophenyl)urea is sourced from PubChem (CID 46226772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).