1-azido-3-cyclohexylpropan-2-one

C9H15N3O — CID 58264431

IUPAC1-azido-3-cyclohexylpropan-2-one
SMILES[N-]=[N+]=NCC(=O)CC1CCCCC1
InChIInChI=1S/C9H15N3O/c10-12-11-7-9(13)6-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeyIAXNSUNUNJBCSN-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.84
Rot. Bonds4

About 1-azido-3-cyclohexylpropan-2-one

1-azido-3-cyclohexylpropan-2-one (PubChem CID 58264431) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-azido-3-cyclohexylpropan-2-one.

Molecular Properties

Compound Name1-azido-3-cyclohexylpropan-2-one
PubChem CID58264431
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-azido-3-cyclohexylpropan-2-one
SMILES[N-]=[N+]=NCC(=O)CC1CCCCC1
InChIInChI=1S/C9H15N3O/c10-12-11-7-9(13)6-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeyIAXNSUNUNJBCSN-UHFFFAOYSA-N
XLogP2.84
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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1-cyclohexyl-3-(oxolan-3-yl)propan-2-one
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azane;2-cyclohexylacetic acid;iron
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Frequently Asked Questions

What is the IUPAC name of 1-azido-3-cyclohexylpropan-2-one?
The IUPAC name of 1-azido-3-cyclohexylpropan-2-one (CID 58264431) is 1-azido-3-cyclohexylpropan-2-one.
What is the SMILES notation for 1-azido-3-cyclohexylpropan-2-one?
The canonical SMILES for 1-azido-3-cyclohexylpropan-2-one is [N-]=[N+]=NCC(=O)CC1CCCCC1.
What is the InChIKey of 1-azido-3-cyclohexylpropan-2-one?
The InChIKey is IAXNSUNUNJBCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c10-12-11-7-9(13)6-8-4-2-1-3-5-8/h8H,1-7H2.
What are the key properties of 1-azido-3-cyclohexylpropan-2-one?
1-azido-3-cyclohexylpropan-2-one has a molecular weight of 181.24 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-cyclohexylpropan-2-one is sourced from PubChem (CID 58264431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).