methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate

C12H15N3O5 — CID 170826908

IUPACmethyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CN=[N+]=[N-])c(OC)c1
InChIInChI=1S/C12H15N3O5/c1-19-10-5-7(12(18)20-2)3-4-8(10)11(17)9(16)6-14-15-13/h3-5,9,11,16-17H,6H2,1-2H3
InChIKeyXAVVHNLYGYANAB-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.19
Rot. Bonds6

About methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate

methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate (PubChem CID 170826908) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate
PubChem CID170826908
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Namemethyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CN=[N+]=[N-])c(OC)c1
InChIInChI=1S/C12H15N3O5/c1-19-10-5-7(12(18)20-2)3-4-8(10)11(17)9(16)6-14-15-13/h3-5,9,11,16-17H,6H2,1-2H3
InChIKeyXAVVHNLYGYANAB-UHFFFAOYSA-N
XLogP1.19
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826697
1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone
CID 170826582
4-(4-azido-1,2-dihydroxybutyl)-3-methoxybenzoic acid
CID 171880069
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate
CID 171866986
4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol
CID 171879758
3-azido-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170827269
3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol
CID 170826312
2-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170826906
3-azido-1-(2-fluoro-3-methoxyphenyl)propane-1,2-diol
CID 170827247
methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826701
3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170827185

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate?
The IUPAC name of methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate (CID 170826908) is methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate.
What is the SMILES notation for methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate?
The canonical SMILES for methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate is COC(=O)c1ccc(C(O)C(O)CN=[N+]=[N-])c(OC)c1.
What is the InChIKey of methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate?
The InChIKey is XAVVHNLYGYANAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-19-10-5-7(12(18)20-2)3-4-8(10)11(17)9(16)6-14-15-13/h3-5,9,11,16-17H,6H2,1-2H3.
What are the key properties of methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate?
methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate has a molecular weight of 281.27 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate is sourced from PubChem (CID 170826908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).