1-(2-hydroxy-5-nitrophenyl)butan-1-one

C10H11NO4 — CID 23019315

IUPAC1-(2-hydroxy-5-nitrophenyl)butan-1-one
SMILESCCCC(=O)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H11NO4/c1-2-3-9(12)8-6-7(11(14)15)4-5-10(8)13/h4-6,13H,2-3H2,1H3
InChIKeyPMGPPNPOINXSDL-UHFFFAOYSA-N
MW209.20 g/mol
LogP2.28
Rot. Bonds4

About 1-(2-hydroxy-5-nitrophenyl)butan-1-one

1-(2-hydroxy-5-nitrophenyl)butan-1-one (PubChem CID 23019315) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 1-(2-hydroxy-5-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name1-(2-hydroxy-5-nitrophenyl)butan-1-one
PubChem CID23019315
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name1-(2-hydroxy-5-nitrophenyl)butan-1-one
SMILESCCCC(=O)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H11NO4/c1-2-3-9(12)8-6-7(11(14)15)4-5-10(8)13/h4-6,13H,2-3H2,1H3
InChIKeyPMGPPNPOINXSDL-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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-(5-nitro-2-propylphenyl)butan-1-one
CID 71011848
butanoic acid;2,4-dinitrophenol
CID 175085952
1-(2-hydroxy-5-nitrophenyl)-2-methylpropan-1-one
CID 13157008
1-(2-hydroxy-5-nitrophenyl)ethanethione
CID 136728864
2-(2-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 151467946
[3-(2-hydroxy-5-nitrobenzoyl)-5-nitrophenyl]-(2-hydroxy-5-nitrophenyl)methanone
CID 166446115
N'-acetyl-2-hydroxy-5-nitrobenzohydrazide
CID 102383620
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 10566042
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
2-ethyl-5-nitrophenol
CID 18980077
2-amino-4-nitrophenol;ethanol
CID 174857010

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-nitrophenyl)butan-1-one?
The IUPAC name of 1-(2-hydroxy-5-nitrophenyl)butan-1-one (CID 23019315) is 1-(2-hydroxy-5-nitrophenyl)butan-1-one.
What is the SMILES notation for 1-(2-hydroxy-5-nitrophenyl)butan-1-one?
The canonical SMILES for 1-(2-hydroxy-5-nitrophenyl)butan-1-one is CCCC(=O)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 1-(2-hydroxy-5-nitrophenyl)butan-1-one?
The InChIKey is PMGPPNPOINXSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-2-3-9(12)8-6-7(11(14)15)4-5-10(8)13/h4-6,13H,2-3H2,1H3.
What are the key properties of 1-(2-hydroxy-5-nitrophenyl)butan-1-one?
1-(2-hydroxy-5-nitrophenyl)butan-1-one has a molecular weight of 209.20 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-nitrophenyl)butan-1-one is sourced from PubChem (CID 23019315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).