1-(dimethylamino)-1-nitrobutan-2-one

C6H12N2O3 — CID 88815160

IUPAC1-(dimethylamino)-1-nitrobutan-2-one
SMILESCCC(=O)C(N(C)C)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O3/c1-4-5(9)6(7(2)3)8(10)11/h6H,4H2,1-3H3
InChIKeyIIUTWIVWQXPTTD-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.13
Rot. Bonds4

About 1-(dimethylamino)-1-nitrobutan-2-one

1-(dimethylamino)-1-nitrobutan-2-one (PubChem CID 88815160) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1-(dimethylamino)-1-nitrobutan-2-one.

Molecular Properties

Compound Name1-(dimethylamino)-1-nitrobutan-2-one
PubChem CID88815160
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Name1-(dimethylamino)-1-nitrobutan-2-one
SMILESCCC(=O)C(N(C)C)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O3/c1-4-5(9)6(7(2)3)8(10)11/h6H,4H2,1-3H3
InChIKeyIIUTWIVWQXPTTD-UHFFFAOYSA-N
XLogP0.13
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(dimethylamino)-1-nitrobutan-2-one?
The IUPAC name of 1-(dimethylamino)-1-nitrobutan-2-one (CID 88815160) is 1-(dimethylamino)-1-nitrobutan-2-one.
What is the SMILES notation for 1-(dimethylamino)-1-nitrobutan-2-one?
The canonical SMILES for 1-(dimethylamino)-1-nitrobutan-2-one is CCC(=O)C(N(C)C)[N+](=O)[O-].
What is the InChIKey of 1-(dimethylamino)-1-nitrobutan-2-one?
The InChIKey is IIUTWIVWQXPTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-4-5(9)6(7(2)3)8(10)11/h6H,4H2,1-3H3.
What are the key properties of 1-(dimethylamino)-1-nitrobutan-2-one?
1-(dimethylamino)-1-nitrobutan-2-one has a molecular weight of 160.17 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-1-nitrobutan-2-one is sourced from PubChem (CID 88815160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).