1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone

C9H9NO4 — CID 89409027

IUPAC1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(C)c([N+](=O)[O-])c1O
InChIInChI=1S/C9H9NO4/c1-5-3-4-7(6(2)11)9(12)8(5)10(13)14/h3-4,12H,1-2H3
InChIKeyJMPJBIUBGWOUBA-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.81
Rot. Bonds2

About 1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone

1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone (PubChem CID 89409027) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
PubChem CID89409027
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(C)c([N+](=O)[O-])c1O
InChIInChI=1S/C9H9NO4/c1-5-3-4-7(6(2)11)9(12)8(5)10(13)14/h3-4,12H,1-2H3
InChIKeyJMPJBIUBGWOUBA-UHFFFAOYSA-N
XLogP1.81
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.81
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

1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone
CID 171023178
1-(2-bromo-4-methyl-3-nitrophenyl)ethanone
CID 131168853
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
CID 53435342
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-(3-fluoro-2-hydroxy-4-methylphenyl)ethanone
CID 117276578
1-(6-iodo-3-methyl-2-nitrophenyl)ethanone
CID 171016530
1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
CID 171021470
1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171027597
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
CID 14907163
N,2,4-trimethyl-3-nitrobenzamide
CID 168944532

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone (CID 89409027) is 1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone is CC(=O)c1ccc(C)c([N+](=O)[O-])c1O.
What is the InChIKey of 1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone?
The InChIKey is JMPJBIUBGWOUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-5-3-4-7(6(2)11)9(12)8(5)10(13)14/h3-4,12H,1-2H3.
What are the key properties of 1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone?
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone has a molecular weight of 195.17 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 89409027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).