1-(3-hydroxy-2-nitrophenyl)propan-1-one

C9H9NO4 — CID 21450264

IUPAC1-(3-hydroxy-2-nitrophenyl)propan-1-one
SMILESCCC(=O)c1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-2-7(11)6-4-3-5-8(12)9(6)10(13)14/h3-5,12H,2H2,1H3
InChIKeyUZUFCNCOZPFGKP-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.89
Rot. Bonds3

About 1-(3-hydroxy-2-nitrophenyl)propan-1-one

1-(3-hydroxy-2-nitrophenyl)propan-1-one (PubChem CID 21450264) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 1-(3-hydroxy-2-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-2-nitrophenyl)propan-1-one
PubChem CID21450264
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name1-(3-hydroxy-2-nitrophenyl)propan-1-one
SMILESCCC(=O)c1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-2-7(11)6-4-3-5-8(12)9(6)10(13)14/h3-5,12H,2H2,1H3
InChIKeyUZUFCNCOZPFGKP-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
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

lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
1-(3-chloro-2,4-dinitrophenyl)propan-1-one
CID 174987779
methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate
CID 10800718
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one
CID 53435343
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol
CID 175293725
3-ethyl-2-nitrobenzoyl chloride
CID 139644229
2-nitrobenzene-1,3-dicarboxylate
CID 19386615
1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641627
(4-propanoylphenyl) 3-methyl-2-nitrobenzoate
CID 7928197

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-nitrophenyl)propan-1-one?
The IUPAC name of 1-(3-hydroxy-2-nitrophenyl)propan-1-one (CID 21450264) is 1-(3-hydroxy-2-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(3-hydroxy-2-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(3-hydroxy-2-nitrophenyl)propan-1-one is CCC(=O)c1cccc(O)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-hydroxy-2-nitrophenyl)propan-1-one?
The InChIKey is UZUFCNCOZPFGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-2-7(11)6-4-3-5-8(12)9(6)10(13)14/h3-5,12H,2H2,1H3.
What are the key properties of 1-(3-hydroxy-2-nitrophenyl)propan-1-one?
1-(3-hydroxy-2-nitrophenyl)propan-1-one has a molecular weight of 195.17 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-nitrophenyl)propan-1-one is sourced from PubChem (CID 21450264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).