2,4-diazido-2,4-dimethylpentan-3-one

C7H12N6O — CID 18791928

IUPAC2,4-diazido-2,4-dimethylpentan-3-one
SMILESCC(C)(N=[N+]=[N-])C(=O)C(C)(C)N=[N+]=[N-]
InChIInChI=1S/C7H12N6O/c1-6(2,10-12-8)5(14)7(3,4)11-13-9/h1-4H3
InChIKeyMBWICFBEDTZJKF-UHFFFAOYSA-N
MW196.21 g/mol
LogP2.73
Rot. Bonds4

About 2,4-diazido-2,4-dimethylpentan-3-one

2,4-diazido-2,4-dimethylpentan-3-one (PubChem CID 18791928) has the molecular formula C7H12N6O and a molecular weight of 196.21 g/mol. Its IUPAC name is 2,4-diazido-2,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2,4-diazido-2,4-dimethylpentan-3-one
PubChem CID18791928
Molecular FormulaC7H12N6O
Molecular Weight196.21 g/mol
Exact Mass196.11
IUPAC Name2,4-diazido-2,4-dimethylpentan-3-one
SMILESCC(C)(N=[N+]=[N-])C(=O)C(C)(C)N=[N+]=[N-]
InChIInChI=1S/C7H12N6O/c1-6(2,10-12-8)5(14)7(3,4)11-13-9/h1-4H3
InChIKeyMBWICFBEDTZJKF-UHFFFAOYSA-N
XLogP2.73
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-azido-2-methylbutanoyl chloride
CID 130927067
2-azidopropane-1,1,1,2-tetrol
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4-azido-2,2,4-trimethylpentanoyl iodide
CID 89181520
bis(2-azidopropan-2-yl)diazene;dihydrochloride
CID 159195993
1-[4-(2-azidopropan-2-yl)phenyl]ethanone
CID 167275403
2-azido-1,1,1,3,3,3-hexafluoro-2-methylpropane
CID 118258796
tert-butyl N-diazocarbamoperoxoate
CID 54430086
(2S)-2-azido-3,3-dimethylbutanamide
CID 151787288
propan-2-yl 3-azido-3,3-difluoropropanoate
CID 14616846
3-azido-3-hydroxy-4-methoxy-4-oxobutanoic acid
CID 54282666
cyclohexyl 4-azido-4-methylpentanoate
CID 122211555
1-azido-1-ethoxy-1,4-dihydroxybutan-2-one
CID 175107112

Frequently Asked Questions

What is the IUPAC name of 2,4-diazido-2,4-dimethylpentan-3-one?
The IUPAC name of 2,4-diazido-2,4-dimethylpentan-3-one (CID 18791928) is 2,4-diazido-2,4-dimethylpentan-3-one.
What is the SMILES notation for 2,4-diazido-2,4-dimethylpentan-3-one?
The canonical SMILES for 2,4-diazido-2,4-dimethylpentan-3-one is CC(C)(N=[N+]=[N-])C(=O)C(C)(C)N=[N+]=[N-].
What is the InChIKey of 2,4-diazido-2,4-dimethylpentan-3-one?
The InChIKey is MBWICFBEDTZJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6O/c1-6(2,10-12-8)5(14)7(3,4)11-13-9/h1-4H3.
What are the key properties of 2,4-diazido-2,4-dimethylpentan-3-one?
2,4-diazido-2,4-dimethylpentan-3-one has a molecular weight of 196.21 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diazido-2,4-dimethylpentan-3-one is sourced from PubChem (CID 18791928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).