3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one

C14H19NO3 — CID 46933424

IUPAC3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one
SMILESCC(C)Cc1ccc(C(C)C(=O)C[N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO3/c1-10(2)8-12-4-6-13(7-5-12)11(3)14(16)9-15(17)18/h4-7,10-11H,8-9H2,1-3H3
InChIKeyWBDOQFYOSUZLEH-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.83
Rot. Bonds6

About 3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one

3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one (PubChem CID 46933424) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one
PubChem CID46933424
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one
SMILESCC(C)Cc1ccc(C(C)C(=O)C[N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO3/c1-10(2)8-12-4-6-13(7-5-12)11(3)14(16)9-15(17)18/h4-7,10-11H,8-9H2,1-3H3
InChIKeyWBDOQFYOSUZLEH-UHFFFAOYSA-N
XLogP2.83
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.83
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 3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one?
The IUPAC name of 3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one (CID 46933424) is 3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one.
What is the SMILES notation for 3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one?
The canonical SMILES for 3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one is CC(C)Cc1ccc(C(C)C(=O)C[N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one?
The InChIKey is WBDOQFYOSUZLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)8-12-4-6-13(7-5-12)11(3)14(16)9-15(17)18/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one?
3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one has a molecular weight of 249.31 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)phenyl]-1-nitrobutan-2-one is sourced from PubChem (CID 46933424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).