1-(3-nitrophenyl)ethanone

C8H7NO3 — CID 8494

IUPAC1-(3-nitrophenyl)ethanone
SMILESCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
InChIKeyARKIFHPFTHVKDT-UHFFFAOYSA-N
MW165.15 g/mol
LogP1.80
Rot. Bonds2

About 1-(3-nitrophenyl)ethanone

1-(3-nitrophenyl)ethanone (PubChem CID 8494) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)ethanone
PubChem CID8494
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name1-(3-nitrophenyl)ethanone
SMILESCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
InChIKeyARKIFHPFTHVKDT-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)ethanone?
The IUPAC name of 1-(3-nitrophenyl)ethanone (CID 8494) is 1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-nitrophenyl)ethanone is CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)ethanone?
The InChIKey is ARKIFHPFTHVKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3.
What are the key properties of 1-(3-nitrophenyl)ethanone?
1-(3-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-(3-nitrophenyl)ethanone is sourced from PubChem (CID 8494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).