3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol

C11H15N3O4 — CID 170826312

IUPAC3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol
SMILESCOc1ccc(CO)cc1C(O)C(O)CN=[N+]=[N-]
InChIInChI=1S/C11H15N3O4/c1-18-10-3-2-7(6-15)4-8(10)11(17)9(16)5-13-14-12/h2-4,9,11,15-17H,5-6H2,1H3
InChIKeyASFUQUPIMUVGOY-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.89
Rot. Bonds6

About 3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol

3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol (PubChem CID 170826312) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol
PubChem CID170826312
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol
SMILESCOc1ccc(CO)cc1C(O)C(O)CN=[N+]=[N-]
InChIInChI=1S/C11H15N3O4/c1-18-10-3-2-7(6-15)4-8(10)11(17)9(16)5-13-14-12/h2-4,9,11,15-17H,5-6H2,1H3
InChIKeyASFUQUPIMUVGOY-UHFFFAOYSA-N
XLogP0.89
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.89
H-Bond Donors ≤ 53
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

1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone
CID 170826582
3-azido-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170827269
3-azido-1-(2-fluoro-3-methoxyphenyl)propane-1,2-diol
CID 170827247
3-azido-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
CID 170827281
2-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170826906
methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate
CID 170826908
[4-(2-azidoethoxy)-3-methoxyphenyl]methanol
CID 20769149
[4-(3-azidopropoxy)-3-methoxyphenyl]methanol
CID 107744213
3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170827185
4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol
CID 171879758
3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol
CID 170826366
2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid
CID 170818730

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol?
The IUPAC name of 3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol (CID 170826312) is 3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol.
What is the SMILES notation for 3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol?
The canonical SMILES for 3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol is COc1ccc(CO)cc1C(O)C(O)CN=[N+]=[N-].
What is the InChIKey of 3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol?
The InChIKey is ASFUQUPIMUVGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-18-10-3-2-7(6-15)4-8(10)11(17)9(16)5-13-14-12/h2-4,9,11,15-17H,5-6H2,1H3.
What are the key properties of 3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol?
3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol has a molecular weight of 253.26 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol is sourced from PubChem (CID 170826312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).