N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide

C12H16N2O4 — CID 65032219

IUPACN-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide
SMILESCC(CO)CNC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-9(8-15)7-13-12(16)6-10-2-4-11(5-3-10)14(17)18/h2-5,9,15H,6-8H2,1H3,(H,13,16)
InChIKeyQQBYXFOWAJXQKZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.88
Rot. Bonds6

About N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide

N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide (PubChem CID 65032219) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide
PubChem CID65032219
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide
SMILESCC(CO)CNC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-9(8-15)7-13-12(16)6-10-2-4-11(5-3-10)14(17)18/h2-5,9,15H,6-8H2,1H3,(H,13,16)
InChIKeyQQBYXFOWAJXQKZ-UHFFFAOYSA-N
XLogP0.88
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.88
H-Bond Donors ≤ 52
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

N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891
N-(2-hydroxyethyl)-2-(4-nitrophenyl)acetamide
CID 2054852
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide
CID 79247463
2-(4-butylphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65037146
N-[(2R)-2-ethylhexyl]-2-(4-nitrophenyl)acetamide
CID 40579389
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)acetamide
CID 62657388
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
N-[2-(dimethylamino)-2-oxoethyl]-2-(4-nitrophenyl)acetamide
CID 9480592
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881
N-ethyl-2-[[2-(4-nitrophenyl)acetyl]amino]propanamide
CID 47112942

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide (CID 65032219) is N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide is CC(CO)CNC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide?
The InChIKey is QQBYXFOWAJXQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9(8-15)7-13-12(16)6-10-2-4-11(5-3-10)14(17)18/h2-5,9,15H,6-8H2,1H3,(H,13,16).
What are the key properties of N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide?
N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide has a molecular weight of 252.27 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 65032219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).