2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde

C10H10ClN3O3 — CID 170825905

IUPAC2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde
SMILES[N-]=[N+]=NCC(O)C(O)c1cc(Cl)ccc1C=O
InChIInChI=1S/C10H10ClN3O3/c11-7-2-1-6(5-15)8(3-7)10(17)9(16)4-13-14-12/h1-3,5,9-10,16-17H,4H2
InChIKeyJPFJHXFTBUFHHS-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.86
Rot. Bonds5

About 2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde

2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde (PubChem CID 170825905) has the molecular formula C10H10ClN3O3 and a molecular weight of 255.66 g/mol. Its IUPAC name is 2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde.

Molecular Properties

Compound Name2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde
PubChem CID170825905
Molecular FormulaC10H10ClN3O3
Molecular Weight255.66 g/mol
Exact Mass255.04
IUPAC Name2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde
SMILES[N-]=[N+]=NCC(O)C(O)c1cc(Cl)ccc1C=O
InChIInChI=1S/C10H10ClN3O3/c11-7-2-1-6(5-15)8(3-7)10(17)9(16)4-13-14-12/h1-3,5,9-10,16-17H,4H2
InChIKeyJPFJHXFTBUFHHS-UHFFFAOYSA-N
XLogP1.86
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde
CID 171879348
1-(2-amino-5-chlorophenyl)-3-azidopropane-1,2-diol
CID 170825722
2-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170826906
3-azido-1-(2,5-dichloro-3-fluorophenyl)propane-1,2-diol
CID 170825838
4-(4-azido-1,2-dihydroxybutyl)-2-chlorobenzaldehyde
CID 171879380
3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol
CID 170825868
3-azido-1-(4-chloro-2,6-difluorophenyl)propane-1,2-diol
CID 170827235
5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 170826321
3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol
CID 170827097
4-azido-1-(5-chloro-2-hydroxyphenyl)butane-1,2-diol
CID 171879065
3-azido-1-(2-chloroquinolin-3-yl)propane-1,2-diol
CID 170826792
4-azido-1-(5-chloro-2-nitrophenyl)butane-1,2-diol
CID 171879907

Frequently Asked Questions

What is the IUPAC name of 2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde?
The IUPAC name of 2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde (CID 170825905) is 2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde.
What is the SMILES notation for 2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde?
The canonical SMILES for 2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde is [N-]=[N+]=NCC(O)C(O)c1cc(Cl)ccc1C=O.
What is the InChIKey of 2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde?
The InChIKey is JPFJHXFTBUFHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O3/c11-7-2-1-6(5-15)8(3-7)10(17)9(16)4-13-14-12/h1-3,5,9-10,16-17H,4H2.
What are the key properties of 2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde?
2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde has a molecular weight of 255.66 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde is sourced from PubChem (CID 170825905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).