3-methyl-2-nitro-1-phenylbutan-1-one

C11H13NO3 — CID 569800

IUPAC3-methyl-2-nitro-1-phenylbutan-1-one
SMILESCC(C)C(C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-8(2)10(12(14)15)11(13)9-6-4-3-5-7-9/h3-8,10H,1-2H3
InChIKeyMYZKCYIJSRUXMZ-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.17
Rot. Bonds4

About 3-methyl-2-nitro-1-phenylbutan-1-one

3-methyl-2-nitro-1-phenylbutan-1-one (PubChem CID 569800) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-methyl-2-nitro-1-phenylbutan-1-one.

Molecular Properties

Compound Name3-methyl-2-nitro-1-phenylbutan-1-one
PubChem CID569800
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-methyl-2-nitro-1-phenylbutan-1-one
SMILESCC(C)C(C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-8(2)10(12(14)15)11(13)9-6-4-3-5-7-9/h3-8,10H,1-2H3
InChIKeyMYZKCYIJSRUXMZ-UHFFFAOYSA-N
XLogP2.17
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.17
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-methyl-2-nitro-1-phenylbutan-1-one?
The IUPAC name of 3-methyl-2-nitro-1-phenylbutan-1-one (CID 569800) is 3-methyl-2-nitro-1-phenylbutan-1-one.
What is the SMILES notation for 3-methyl-2-nitro-1-phenylbutan-1-one?
The canonical SMILES for 3-methyl-2-nitro-1-phenylbutan-1-one is CC(C)C(C(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-1-phenylbutan-1-one?
The InChIKey is MYZKCYIJSRUXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8(2)10(12(14)15)11(13)9-6-4-3-5-7-9/h3-8,10H,1-2H3.
What are the key properties of 3-methyl-2-nitro-1-phenylbutan-1-one?
3-methyl-2-nitro-1-phenylbutan-1-one has a molecular weight of 207.23 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-1-phenylbutan-1-one is sourced from PubChem (CID 569800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).