1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea

C13H19N3O4 — CID 103916786

IUPAC1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea
SMILESCC(C)(O)C(C)(C)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O4/c1-12(2,13(3,4)18)15-11(17)14-9-5-7-10(8-6-9)16(19)20/h5-8,18H,1-4H3,(H2,14,15,17)
InChIKeyJOYSVYWDWUPLFT-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.27
Rot. Bonds4

About 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea

1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea (PubChem CID 103916786) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea
PubChem CID103916786
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea
SMILESCC(C)(O)C(C)(C)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O4/c1-12(2,13(3,4)18)15-11(17)14-9-5-7-10(8-6-9)16(19)20/h5-8,18H,1-4H3,(H2,14,15,17)
InChIKeyJOYSVYWDWUPLFT-UHFFFAOYSA-N
XLogP2.27
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044
1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
CID 62651901
(E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 103895386
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
3-amino-2,2-dimethyl-N-(4-nitrophenyl)propanamide
CID 113307498
(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 103928418
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
4-(2,2-dimethylpropanoylamino)-N-(4-nitrophenyl)benzamide
CID 2866891

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea (CID 103916786) is 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea is CC(C)(O)C(C)(C)NC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea?
The InChIKey is JOYSVYWDWUPLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-12(2,13(3,4)18)15-11(17)14-9-5-7-10(8-6-9)16(19)20/h5-8,18H,1-4H3,(H2,14,15,17).
What are the key properties of 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea?
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea has a molecular weight of 281.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 103916786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).