1-(2-nitrophenyl)ethanone

C8H7NO3 — CID 11346

IUPAC1-(2-nitrophenyl)ethanone
SMILESCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3
InChIKeySUGXZLKUDLDTKX-UHFFFAOYSA-N
MW165.15 g/mol
LogP1.80
Rot. Bonds2

About 1-(2-nitrophenyl)ethanone

1-(2-nitrophenyl)ethanone (PubChem CID 11346) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 1-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-nitrophenyl)ethanone
PubChem CID11346
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name1-(2-nitrophenyl)ethanone
SMILESCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3
InChIKeySUGXZLKUDLDTKX-UHFFFAOYSA-N
XLogP1.80
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2'-Aminoacetophenone
CID 11086
4-Nitrochalcone
CID 5377323
2-Nitrobenzaldehyde
CID 11101
m-Nitroacetophenone
CID 8494
p-Nitroacetophenone
CID 7487
2-Nitrobenzamide
CID 11876
Aloe barbadensis extract
CID 5712222
2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-
CID 5369664
1-(4-Methyl-3-nitro-phenyl)-2-phenyl-ethane-1,2-dione
CID 4384851
2-Bromo-4'-nitroacetophenone
CID 66840
2-Nitrochalcone
CID 5337611
2-Nitrobenzoyl chloride
CID 11875

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)ethanone?
The IUPAC name of 1-(2-nitrophenyl)ethanone (CID 11346) is 1-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-nitrophenyl)ethanone is CC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)ethanone?
The InChIKey is SUGXZLKUDLDTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3.
What are the key properties of 1-(2-nitrophenyl)ethanone?
1-(2-nitrophenyl)ethanone has a molecular weight of 165.15 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)ethanone is sourced from PubChem (CID 11346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).