1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone

C12H15N3O4 — CID 170826582

IUPAC1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C(O)C(O)CN=[N+]=[N-]
InChIInChI=1S/C12H15N3O4/c1-7(16)8-3-4-11(19-2)9(5-8)12(18)10(17)6-14-15-13/h3-5,10,12,17-18H,6H2,1-2H3
InChIKeySTXIJYQHDJSQOO-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.60
Rot. Bonds6

About 1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone

1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone (PubChem CID 170826582) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone
PubChem CID170826582
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C(O)C(O)CN=[N+]=[N-]
InChIInChI=1S/C12H15N3O4/c1-7(16)8-3-4-11(19-2)9(5-8)12(18)10(17)6-14-15-13/h3-5,10,12,17-18H,6H2,1-2H3
InChIKeySTXIJYQHDJSQOO-UHFFFAOYSA-N
XLogP1.60
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol
CID 170826312
methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate
CID 170826908
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone
CID 171874653
N-[3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830619
methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826697
3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170824518
3-azido-1-(2-fluoro-3-methoxyphenyl)propane-1,2-diol
CID 170827247
3-azido-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170827269
2-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170826906
3-azido-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
CID 170827281
1-[6-(3-azido-1,2-dihydroxypropyl)-3-pyridinyl]ethanone
CID 170826144
3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170827185

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone (CID 170826582) is 1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1C(O)C(O)CN=[N+]=[N-].
What is the InChIKey of 1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone?
The InChIKey is STXIJYQHDJSQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-7(16)8-3-4-11(19-2)9(5-8)12(18)10(17)6-14-15-13/h3-5,10,12,17-18H,6H2,1-2H3.
What are the key properties of 1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone?
1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone has a molecular weight of 265.27 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 170826582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).