1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone

C9H9NO4 — CID 58723940

IUPAC1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-6(12)8-3-2-7(5-11)4-9(8)10(13)14/h2-4,11H,5H2,1H3
InChIKeyRTKQQLUSOLZPMV-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.29
Rot. Bonds3

About 1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone

1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone (PubChem CID 58723940) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
PubChem CID58723940
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-6(12)8-3-2-7(5-11)4-9(8)10(13)14/h2-4,11H,5H2,1H3
InChIKeyRTKQQLUSOLZPMV-UHFFFAOYSA-N
XLogP1.29
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.29
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

(3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 158514561
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate
CID 58481173
[4-(bromomethyl)-3-nitrophenyl]methanol
CID 139934895
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone
CID 71375100
2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one
CID 134618990
2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
CID 113475850
(4-diazenyl-3-nitrophenyl)methanol
CID 70666702
1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529957

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone (CID 58723940) is 1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone is CC(=O)c1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone?
The InChIKey is RTKQQLUSOLZPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-6(12)8-3-2-7(5-11)4-9(8)10(13)14/h2-4,11H,5H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone?
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone has a molecular weight of 195.17 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone is sourced from PubChem (CID 58723940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).