3-hydroxy-1-(4-nitrophenyl)butan-2-one

C10H11NO4 — CID 90923881

IUPAC3-hydroxy-1-(4-nitrophenyl)butan-2-one
SMILESCC(O)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4/c1-7(12)10(13)6-8-2-4-9(5-3-8)11(14)15/h2-5,7,12H,6H2,1H3
InChIKeyGCITYNFVHXOERO-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.09
Rot. Bonds4

About 3-hydroxy-1-(4-nitrophenyl)butan-2-one

3-hydroxy-1-(4-nitrophenyl)butan-2-one (PubChem CID 90923881) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-hydroxy-1-(4-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name3-hydroxy-1-(4-nitrophenyl)butan-2-one
PubChem CID90923881
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3-hydroxy-1-(4-nitrophenyl)butan-2-one
SMILESCC(O)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4/c1-7(12)10(13)6-8-2-4-9(5-3-8)11(14)15/h2-5,7,12H,6H2,1H3
InChIKeyGCITYNFVHXOERO-UHFFFAOYSA-N
XLogP1.09
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.09
H-Bond Donors ≤ 51
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
N-(2-hydroxypropyl)-N-methyl-2-(4-nitrophenyl)acetamide
CID 62332693
potassium 2-(4-nitrophenyl)acetate
CID 15261201
3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
CID 66599101
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide
CID 65032219
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide
CID 79247463
propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate
CID 13397496
N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
CID 114202473

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-nitrophenyl)butan-2-one?
The IUPAC name of 3-hydroxy-1-(4-nitrophenyl)butan-2-one (CID 90923881) is 3-hydroxy-1-(4-nitrophenyl)butan-2-one.
What is the SMILES notation for 3-hydroxy-1-(4-nitrophenyl)butan-2-one?
The canonical SMILES for 3-hydroxy-1-(4-nitrophenyl)butan-2-one is CC(O)C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-hydroxy-1-(4-nitrophenyl)butan-2-one?
The InChIKey is GCITYNFVHXOERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-7(12)10(13)6-8-2-4-9(5-3-8)11(14)15/h2-5,7,12H,6H2,1H3.
What are the key properties of 3-hydroxy-1-(4-nitrophenyl)butan-2-one?
3-hydroxy-1-(4-nitrophenyl)butan-2-one has a molecular weight of 209.20 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-nitrophenyl)butan-2-one is sourced from PubChem (CID 90923881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).