1-azido-6,6-dimethylheptane-2,5-dione

C9H15N3O2 — CID 171469981

IUPAC1-azido-6,6-dimethylheptane-2,5-dione
SMILESCC(C)(C)C(=O)CCC(=O)CN=[N+]=[N-]
InChIInChI=1S/C9H15N3O2/c1-9(2,3)8(14)5-4-7(13)6-11-12-10/h4-6H2,1-3H3
InChIKeyUOMLZORLDJOJDZ-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.26
Rot. Bonds5

About 1-azido-6,6-dimethylheptane-2,5-dione

1-azido-6,6-dimethylheptane-2,5-dione (PubChem CID 171469981) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-azido-6,6-dimethylheptane-2,5-dione.

Molecular Properties

Compound Name1-azido-6,6-dimethylheptane-2,5-dione
PubChem CID171469981
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name1-azido-6,6-dimethylheptane-2,5-dione
SMILESCC(C)(C)C(=O)CCC(=O)CN=[N+]=[N-]
InChIInChI=1S/C9H15N3O2/c1-9(2,3)8(14)5-4-7(13)6-11-12-10/h4-6H2,1-3H3
InChIKeyUOMLZORLDJOJDZ-UHFFFAOYSA-N
XLogP2.26
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of 1-azido-6,6-dimethylheptane-2,5-dione?
The IUPAC name of 1-azido-6,6-dimethylheptane-2,5-dione (CID 171469981) is 1-azido-6,6-dimethylheptane-2,5-dione.
What is the SMILES notation for 1-azido-6,6-dimethylheptane-2,5-dione?
The canonical SMILES for 1-azido-6,6-dimethylheptane-2,5-dione is CC(C)(C)C(=O)CCC(=O)CN=[N+]=[N-].
What is the InChIKey of 1-azido-6,6-dimethylheptane-2,5-dione?
The InChIKey is UOMLZORLDJOJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-9(2,3)8(14)5-4-7(13)6-11-12-10/h4-6H2,1-3H3.
What are the key properties of 1-azido-6,6-dimethylheptane-2,5-dione?
1-azido-6,6-dimethylheptane-2,5-dione has a molecular weight of 197.24 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-6,6-dimethylheptane-2,5-dione is sourced from PubChem (CID 171469981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).