1-diazo-3,3-dimethylpentane-2,4-dione

C7H10N2O2 — CID 71363060

IUPAC1-diazo-3,3-dimethylpentane-2,4-dione
SMILESCC(=O)C(C)(C)C(=O)C=[N+]=[N-]
InChIInChI=1S/C7H10N2O2/c1-5(10)7(2,3)6(11)4-9-8/h4H,1-3H3
InChIKeyHSSGXKXIDSIVOI-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.47
Rot. Bonds3

About 1-diazo-3,3-dimethylpentane-2,4-dione

1-diazo-3,3-dimethylpentane-2,4-dione (PubChem CID 71363060) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 1-diazo-3,3-dimethylpentane-2,4-dione.

Molecular Properties

Compound Name1-diazo-3,3-dimethylpentane-2,4-dione
PubChem CID71363060
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name1-diazo-3,3-dimethylpentane-2,4-dione
SMILESCC(=O)C(C)(C)C(=O)C=[N+]=[N-]
InChIInChI=1S/C7H10N2O2/c1-5(10)7(2,3)6(11)4-9-8/h4H,1-3H3
InChIKeyHSSGXKXIDSIVOI-UHFFFAOYSA-N
XLogP0.47
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid
CID 136995244
1-diazo-3,3,7,7-tetramethyloct-5-yn-2-one
CID 102078776
[(3R,4S)-1-diazo-3-methyl-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamic acid
CID 91533532
2-diazo-N-methylacetamide
CID 54133620
[(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate
CID 92528632
3,4,4-trimethyl-5-oxohex-2-enoic acid
CID 26963
3-diazo-N-ethyl-2-oxopropanamide
CID 135457364
tris(2,2-dimethyl-3-oxobutanoate);gold(3+)
CID 23206789
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
(4R)-1-diazo-4-[(2-methylpropan-2-yl)oxy]pentan-2-one
CID 90987376
3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone
CID 132574868
acetic acid;azide
CID 175826162

Frequently Asked Questions

What is the IUPAC name of 1-diazo-3,3-dimethylpentane-2,4-dione?
The IUPAC name of 1-diazo-3,3-dimethylpentane-2,4-dione (CID 71363060) is 1-diazo-3,3-dimethylpentane-2,4-dione.
What is the SMILES notation for 1-diazo-3,3-dimethylpentane-2,4-dione?
The canonical SMILES for 1-diazo-3,3-dimethylpentane-2,4-dione is CC(=O)C(C)(C)C(=O)C=[N+]=[N-].
What is the InChIKey of 1-diazo-3,3-dimethylpentane-2,4-dione?
The InChIKey is HSSGXKXIDSIVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-5(10)7(2,3)6(11)4-9-8/h4H,1-3H3.
What are the key properties of 1-diazo-3,3-dimethylpentane-2,4-dione?
1-diazo-3,3-dimethylpentane-2,4-dione has a molecular weight of 154.17 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-3,3-dimethylpentane-2,4-dione is sourced from PubChem (CID 71363060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).