5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde

C11H11N3O4 — CID 170826321

IUPAC5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
SMILES[N-]=[N+]=NCC(O)C(O)c1cc(C=O)cc(C=O)c1
InChIInChI=1S/C11H11N3O4/c12-14-13-4-10(17)11(18)9-2-7(5-15)1-8(3-9)6-16/h1-3,5-6,10-11,17-18H,4H2
InChIKeyVOESJTXYAHZEGN-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.02
Rot. Bonds6

About 5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde

5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde (PubChem CID 170826321) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
PubChem CID170826321
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
SMILES[N-]=[N+]=NCC(O)C(O)c1cc(C=O)cc(C=O)c1
InChIInChI=1S/C11H11N3O4/c12-14-13-4-10(17)11(18)9-2-7(5-15)1-8(3-9)6-16/h1-3,5-6,10-11,17-18H,4H2
InChIKeyVOESJTXYAHZEGN-UHFFFAOYSA-N
XLogP1.02
TPSA123.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170827185
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760
5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 171860282
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
CID 170825846
4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975
3-azido-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
CID 170827281
2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde
CID 170825905
3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol
CID 170825942
3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol
CID 170826462
2-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170826906
3-azido-1-(2-fluoropyrimidin-5-yl)propane-1,2-diol
CID 170825462
5-(3-azido-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one
CID 170825785

Frequently Asked Questions

What is the IUPAC name of 5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde?
The IUPAC name of 5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde (CID 170826321) is 5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde is [N-]=[N+]=NCC(O)C(O)c1cc(C=O)cc(C=O)c1.
What is the InChIKey of 5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde?
The InChIKey is VOESJTXYAHZEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-14-13-4-10(17)11(18)9-2-7(5-15)1-8(3-9)6-16/h1-3,5-6,10-11,17-18H,4H2.
What are the key properties of 5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde?
5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde has a molecular weight of 249.23 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 170826321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).