4-diazononan-5-one

C9H16N2O — CID 139716409

IUPAC4-diazononan-5-one
SMILESCCCCC(=O)C(CCC)=[N+]=[N-]
InChIInChI=1S/C9H16N2O/c1-3-5-7-9(12)8(11-10)6-4-2/h3-7H2,1-2H3
InChIKeyBTQNRSZDSRGQCM-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.22
Rot. Bonds6

About 4-diazononan-5-one

4-diazononan-5-one (PubChem CID 139716409) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-diazononan-5-one.

Molecular Properties

Compound Name4-diazononan-5-one
PubChem CID139716409
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4-diazononan-5-one
SMILESCCCCC(=O)C(CCC)=[N+]=[N-]
InChIInChI=1S/C9H16N2O/c1-3-5-7-9(12)8(11-10)6-4-2/h3-7H2,1-2H3
InChIKeyBTQNRSZDSRGQCM-UHFFFAOYSA-N
XLogP2.22
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', '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

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ethyl 2-diazoundecanoate
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nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
methyl 2-diazo-3-oxononanoate
CID 139842645
ethyl 2-diazo-3-oxononanoate
CID 137280982
dodecan-5-one
CID 29771
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Frequently Asked Questions

What is the IUPAC name of 4-diazononan-5-one?
The IUPAC name of 4-diazononan-5-one (CID 139716409) is 4-diazononan-5-one.
What is the SMILES notation for 4-diazononan-5-one?
The canonical SMILES for 4-diazononan-5-one is CCCCC(=O)C(CCC)=[N+]=[N-].
What is the InChIKey of 4-diazononan-5-one?
The InChIKey is BTQNRSZDSRGQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-5-7-9(12)8(11-10)6-4-2/h3-7H2,1-2H3.
What are the key properties of 4-diazononan-5-one?
4-diazononan-5-one has a molecular weight of 168.24 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazononan-5-one is sourced from PubChem (CID 139716409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).