(3S)-5-azido-3-(methylamino)pentan-2-one

C6H12N4O — CID 59274226

IUPAC(3S)-5-azido-3-(methylamino)pentan-2-one
SMILESCN[C@@H](CCN=[N+]=[N-])C(C)=O
InChIInChI=1S/C6H12N4O/c1-5(11)6(8-2)3-4-9-10-7/h6,8H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyOVZNWJYAJTXWME-LURJTMIESA-N
MW156.19 g/mol
LogP0.86
Rot. Bonds5

About (3S)-5-azido-3-(methylamino)pentan-2-one

(3S)-5-azido-3-(methylamino)pentan-2-one (PubChem CID 59274226) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is (3S)-5-azido-3-(methylamino)pentan-2-one.

Molecular Properties

Compound Name(3S)-5-azido-3-(methylamino)pentan-2-one
PubChem CID59274226
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC Name(3S)-5-azido-3-(methylamino)pentan-2-one
SMILESCN[C@@H](CCN=[N+]=[N-])C(C)=O
InChIInChI=1S/C6H12N4O/c1-5(11)6(8-2)3-4-9-10-7/h6,8H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyOVZNWJYAJTXWME-LURJTMIESA-N
XLogP0.86
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 50.86
H-Bond Donors ≤ 51
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 (3S)-5-azido-3-(methylamino)pentan-2-one?
The IUPAC name of (3S)-5-azido-3-(methylamino)pentan-2-one (CID 59274226) is (3S)-5-azido-3-(methylamino)pentan-2-one.
What is the SMILES notation for (3S)-5-azido-3-(methylamino)pentan-2-one?
The canonical SMILES for (3S)-5-azido-3-(methylamino)pentan-2-one is CN[C@@H](CCN=[N+]=[N-])C(C)=O.
What is the InChIKey of (3S)-5-azido-3-(methylamino)pentan-2-one?
The InChIKey is OVZNWJYAJTXWME-LURJTMIESA-N. The full InChI is InChI=1S/C6H12N4O/c1-5(11)6(8-2)3-4-9-10-7/h6,8H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of (3S)-5-azido-3-(methylamino)pentan-2-one?
(3S)-5-azido-3-(methylamino)pentan-2-one has a molecular weight of 156.19 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-azido-3-(methylamino)pentan-2-one is sourced from PubChem (CID 59274226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).