6-azido-5-methoxy-1-phenylhexane-1,3-dione

C13H15N3O3 — CID 11207708

IUPAC6-azido-5-methoxy-1-phenylhexane-1,3-dione
SMILESCOC(CN=[N+]=[N-])CC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C13H15N3O3/c1-19-12(9-15-16-14)7-11(17)8-13(18)10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
InChIKeyNEAQKRDRUVOKTJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.54
Rot. Bonds8

About 6-azido-5-methoxy-1-phenylhexane-1,3-dione

6-azido-5-methoxy-1-phenylhexane-1,3-dione (PubChem CID 11207708) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-azido-5-methoxy-1-phenylhexane-1,3-dione.

Molecular Properties

Compound Name6-azido-5-methoxy-1-phenylhexane-1,3-dione
PubChem CID11207708
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name6-azido-5-methoxy-1-phenylhexane-1,3-dione
SMILESCOC(CN=[N+]=[N-])CC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C13H15N3O3/c1-19-12(9-15-16-14)7-11(17)8-13(18)10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
InChIKeyNEAQKRDRUVOKTJ-UHFFFAOYSA-N
XLogP2.54
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 6-azido-5-methoxy-3-oxohexanoate
CID 11459174
2-azido-1-phenylethanone;ethane
CID 90958641
2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone
CID 153490086
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
2-methoxy-4-oxo-4-phenylbutanoic acid;vanadium
CID 157458679
2-methoxy-1,4-diphenylbutane-1,4-dione
CID 11459858
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium
CID 139734262
[(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate
CID 102211334
[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate
CID 175041010
(E)-4-azido-3-methyl-1-phenylbut-3-en-1-one
CID 139093754
2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid
CID 174530653
(1-azido-3-oxopropan-2-yl) benzoate
CID 71335643

Frequently Asked Questions

What is the IUPAC name of 6-azido-5-methoxy-1-phenylhexane-1,3-dione?
The IUPAC name of 6-azido-5-methoxy-1-phenylhexane-1,3-dione (CID 11207708) is 6-azido-5-methoxy-1-phenylhexane-1,3-dione.
What is the SMILES notation for 6-azido-5-methoxy-1-phenylhexane-1,3-dione?
The canonical SMILES for 6-azido-5-methoxy-1-phenylhexane-1,3-dione is COC(CN=[N+]=[N-])CC(=O)CC(=O)c1ccccc1.
What is the InChIKey of 6-azido-5-methoxy-1-phenylhexane-1,3-dione?
The InChIKey is NEAQKRDRUVOKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-19-12(9-15-16-14)7-11(17)8-13(18)10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3.
What are the key properties of 6-azido-5-methoxy-1-phenylhexane-1,3-dione?
6-azido-5-methoxy-1-phenylhexane-1,3-dione has a molecular weight of 261.28 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-5-methoxy-1-phenylhexane-1,3-dione is sourced from PubChem (CID 11207708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).