3-azidoazepan-2-one;molecular hydrogen

C6H20N4O — CID 167688750

IUPAC3-azidoazepan-2-one;molecular hydrogen
SMILES[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=NC1CCCCNC1=O
InChIInChI=1S/C6H10N4O.5H2/c7-10-9-5-3-1-2-4-8-6(5)11;;;;;/h5H,1-4H2,(H,8,11);5*1H
InChIKeyWPKQEZNUCVALGE-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.20
Rot. Bonds1

About 3-azidoazepan-2-one;molecular hydrogen

3-azidoazepan-2-one;molecular hydrogen (PubChem CID 167688750) has the molecular formula C6H20N4O and a molecular weight of 164.25 g/mol. Its IUPAC name is 3-azidoazepan-2-one;molecular hydrogen.

Molecular Properties

Compound Name3-azidoazepan-2-one;molecular hydrogen
PubChem CID167688750
Molecular FormulaC6H20N4O
Molecular Weight164.25 g/mol
Exact Mass164.16
IUPAC Name3-azidoazepan-2-one;molecular hydrogen
SMILES[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=NC1CCCCNC1=O
InChIInChI=1S/C6H10N4O.5H2/c7-10-9-5-3-1-2-4-8-6(5)11;;;;;/h5H,1-4H2,(H,8,11);5*1H
InChIKeyWPKQEZNUCVALGE-UHFFFAOYSA-N
XLogP2.20
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
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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3-methylazonan-2-one
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5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 3-azidoazepan-2-one;molecular hydrogen?
The IUPAC name of 3-azidoazepan-2-one;molecular hydrogen (CID 167688750) is 3-azidoazepan-2-one;molecular hydrogen.
What is the SMILES notation for 3-azidoazepan-2-one;molecular hydrogen?
The canonical SMILES for 3-azidoazepan-2-one;molecular hydrogen is [H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=NC1CCCCNC1=O.
What is the InChIKey of 3-azidoazepan-2-one;molecular hydrogen?
The InChIKey is WPKQEZNUCVALGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O.5H2/c7-10-9-5-3-1-2-4-8-6(5)11;;;;;/h5H,1-4H2,(H,8,11);5*1H.
What are the key properties of 3-azidoazepan-2-one;molecular hydrogen?
3-azidoazepan-2-one;molecular hydrogen has a molecular weight of 164.25 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidoazepan-2-one;molecular hydrogen is sourced from PubChem (CID 167688750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).