3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde

C12H15N3O5 — CID 170827185

IUPAC3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(C(O)C(O)CN=[N+]=[N-])c1OC
InChIInChI=1S/C12H15N3O5/c1-19-10-4-7(6-16)3-8(12(10)20-2)11(18)9(17)5-14-15-13/h3-4,6,9,11,17-18H,5H2,1-2H3
InChIKeyOHXOQCVYSSFONS-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.22
Rot. Bonds7

About 3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde

3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde (PubChem CID 170827185) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
PubChem CID170827185
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(C(O)C(O)CN=[N+]=[N-])c1OC
InChIInChI=1S/C12H15N3O5/c1-19-10-4-7(6-16)3-8(12(10)20-2)11(18)9(17)5-14-15-13/h3-4,6,9,11,17-18H,5H2,1-2H3
InChIKeyOHXOQCVYSSFONS-UHFFFAOYSA-N
XLogP1.22
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170829175
3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 171861146
2-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170826906
N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831222
5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 170826321
3-azido-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170827269
3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170827268
1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone
CID 170826582
3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde
CID 117350635
3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol
CID 170826312
methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate
CID 170826908
3-azido-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
CID 170827281

Frequently Asked Questions

What is the IUPAC name of 3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde?
The IUPAC name of 3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde (CID 170827185) is 3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde is COc1cc(C=O)cc(C(O)C(O)CN=[N+]=[N-])c1OC.
What is the InChIKey of 3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde?
The InChIKey is OHXOQCVYSSFONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-19-10-4-7(6-16)3-8(12(10)20-2)11(18)9(17)5-14-15-13/h3-4,6,9,11,17-18H,5H2,1-2H3.
What are the key properties of 3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde?
3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde has a molecular weight of 281.27 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 170827185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).