1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone

C10H11NO4 — CID 57115544

IUPAC1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone
SMILESCc1ccc(C(=O)C(O)[N+](=O)[O-])cc1C
InChIInChI=1S/C10H11NO4/c1-6-3-4-8(5-7(6)2)9(12)10(13)11(14)15/h3-5,10,13H,1-2H3
InChIKeyVXLNERLXBPSADZ-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.08
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone

1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone (PubChem CID 57115544) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone
PubChem CID57115544
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone
SMILESCc1ccc(C(=O)C(O)[N+](=O)[O-])cc1C
InChIInChI=1S/C10H11NO4/c1-6-3-4-8(5-7(6)2)9(12)10(13)11(14)15/h3-5,10,13H,1-2H3
InChIKeyVXLNERLXBPSADZ-UHFFFAOYSA-N
XLogP1.08
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-1-(3,4-dimethylphenyl)-2-hydroxyethanone
CID 103455717
1-(3,4-dimethylphenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794892
1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one
CID 64644111
3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
CID 82347609
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
CID 3907096
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770088
1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone
CID 61055483
4-chloro-5-(3,4-dimethylphenyl)-5-oxopentanoic acid
CID 82120211
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
2-(3,4-dimethylphenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 43412320
1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289894

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone (CID 57115544) is 1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone is Cc1ccc(C(=O)C(O)[N+](=O)[O-])cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone?
The InChIKey is VXLNERLXBPSADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-6-3-4-8(5-7(6)2)9(12)10(13)11(14)15/h3-5,10,13H,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone?
1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone has a molecular weight of 209.20 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone is sourced from PubChem (CID 57115544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).