1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one

C11H12FNO3 — CID 163213492

IUPAC1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one
SMILESCC(C)(CC(=O)c1ccccc1F)[N+](=O)[O-]
InChIInChI=1S/C11H12FNO3/c1-11(2,13(15)16)7-10(14)8-5-3-4-6-9(8)12/h3-6H,7H2,1-2H3
InChIKeySCNGZPPQCAQRCN-UHFFFAOYSA-N
MW225.22 g/mol
LogP2.45
Rot. Bonds4

About 1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one

1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one (PubChem CID 163213492) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one
PubChem CID163213492
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one
SMILESCC(C)(CC(=O)c1ccccc1F)[N+](=O)[O-]
InChIInChI=1S/C11H12FNO3/c1-11(2,13(15)16)7-10(14)8-5-3-4-6-9(8)12/h3-6H,7H2,1-2H3
InChIKeySCNGZPPQCAQRCN-UHFFFAOYSA-N
XLogP2.45
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.45
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-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one?
The IUPAC name of 1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one (CID 163213492) is 1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one.
What is the SMILES notation for 1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one?
The canonical SMILES for 1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one is CC(C)(CC(=O)c1ccccc1F)[N+](=O)[O-].
What is the InChIKey of 1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one?
The InChIKey is SCNGZPPQCAQRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-11(2,13(15)16)7-10(14)8-5-3-4-6-9(8)12/h3-6H,7H2,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one?
1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one has a molecular weight of 225.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-methyl-3-nitrobutan-1-one is sourced from PubChem (CID 163213492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).