1-diazo-3-(propylamino)propan-2-one

C6H11N3O — CID 136931200

IUPAC1-diazo-3-(propylamino)propan-2-one
SMILESCCCNCC(=O)C=[N+]=[N-]
InChIInChI=1S/C6H11N3O/c1-2-3-8-4-6(10)5-9-7/h5,8H,2-4H2,1H3
InChIKeyHXJHQLJLCPFJFI-UHFFFAOYSA-N
MW141.17 g/mol
LogP-0.14
Rot. Bonds5

About 1-diazo-3-(propylamino)propan-2-one

1-diazo-3-(propylamino)propan-2-one (PubChem CID 136931200) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 1-diazo-3-(propylamino)propan-2-one.

Molecular Properties

Compound Name1-diazo-3-(propylamino)propan-2-one
PubChem CID136931200
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name1-diazo-3-(propylamino)propan-2-one
SMILESCCCNCC(=O)C=[N+]=[N-]
InChIInChI=1S/C6H11N3O/c1-2-3-8-4-6(10)5-9-7/h5,8H,2-4H2,1H3
InChIKeyHXJHQLJLCPFJFI-UHFFFAOYSA-N
XLogP-0.14
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

1-Diazo-3-(ethylamino)propan-2-one
CID 136934996
1-Imino-3-(methylamino)propan-2-one
CID 90787262
1-(Ethylamino)-3-iminopropan-2-one
CID 123214763
Acetamide, N-(3-diazo-2-oxopropyl)-
CID 4401315

Frequently Asked Questions

What is the IUPAC name of 1-diazo-3-(propylamino)propan-2-one?
The IUPAC name of 1-diazo-3-(propylamino)propan-2-one (CID 136931200) is 1-diazo-3-(propylamino)propan-2-one.
What is the SMILES notation for 1-diazo-3-(propylamino)propan-2-one?
The canonical SMILES for 1-diazo-3-(propylamino)propan-2-one is CCCNCC(=O)C=[N+]=[N-].
What is the InChIKey of 1-diazo-3-(propylamino)propan-2-one?
The InChIKey is HXJHQLJLCPFJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-2-3-8-4-6(10)5-9-7/h5,8H,2-4H2,1H3.
What are the key properties of 1-diazo-3-(propylamino)propan-2-one?
1-diazo-3-(propylamino)propan-2-one has a molecular weight of 141.17 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-3-(propylamino)propan-2-one is sourced from PubChem (CID 136931200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).