2-azido-6-oxo-4-phenylhexanoate

C12H12N3O3- — CID 23502980

IUPAC2-azido-6-oxo-4-phenylhexanoate
SMILES[N-]=[N+]=NC(CC(CC=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H13N3O3/c13-15-14-11(12(17)18)8-10(6-7-16)9-4-2-1-3-5-9/h1-5,7,10-11H,6,8H2,(H,17,18)/p-1
InChIKeyMXVVTAVHKUEVRR-UHFFFAOYSA-M
MW246.25 g/mol
LogP1.18
Rot. Bonds7

About 2-azido-6-oxo-4-phenylhexanoate

2-azido-6-oxo-4-phenylhexanoate (PubChem CID 23502980) has the molecular formula C12H12N3O3- and a molecular weight of 246.25 g/mol. Its IUPAC name is 2-azido-6-oxo-4-phenylhexanoate.

Molecular Properties

Compound Name2-azido-6-oxo-4-phenylhexanoate
PubChem CID23502980
Molecular FormulaC12H12N3O3-
Molecular Weight246.25 g/mol
Exact Mass246.09
IUPAC Name2-azido-6-oxo-4-phenylhexanoate
SMILES[N-]=[N+]=NC(CC(CC=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H13N3O3/c13-15-14-11(12(17)18)8-10(6-7-16)9-4-2-1-3-5-9/h1-5,7,10-11H,6,8H2,(H,17,18)/p-1
InChIKeyMXVVTAVHKUEVRR-UHFFFAOYSA-M
XLogP1.18
TPSA105.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 2-azido-6-oxo-4-phenylhexanoate?
The IUPAC name of 2-azido-6-oxo-4-phenylhexanoate (CID 23502980) is 2-azido-6-oxo-4-phenylhexanoate.
What is the SMILES notation for 2-azido-6-oxo-4-phenylhexanoate?
The canonical SMILES for 2-azido-6-oxo-4-phenylhexanoate is [N-]=[N+]=NC(CC(CC=O)c1ccccc1)C(=O)[O-].
What is the InChIKey of 2-azido-6-oxo-4-phenylhexanoate?
The InChIKey is MXVVTAVHKUEVRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O3/c13-15-14-11(12(17)18)8-10(6-7-16)9-4-2-1-3-5-9/h1-5,7,10-11H,6,8H2,(H,17,18)/p-1.
What are the key properties of 2-azido-6-oxo-4-phenylhexanoate?
2-azido-6-oxo-4-phenylhexanoate has a molecular weight of 246.25 g/mol, XLogP of 1.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-6-oxo-4-phenylhexanoate is sourced from PubChem (CID 23502980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).