3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol

C11H14IN3O4 — CID 170827268

IUPAC3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
SMILESCOc1cc(C(O)C(O)CN=[N+]=[N-])cc(I)c1OC
InChIInChI=1S/C11H14IN3O4/c1-18-9-4-6(3-7(12)11(9)19-2)10(17)8(16)5-14-15-13/h3-4,8,10,16-17H,5H2,1-2H3
InChIKeyKCSARRUYYVLSII-UHFFFAOYSA-N
MW379.15 g/mol
LogP2.01
Rot. Bonds6

About 3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol

3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol (PubChem CID 170827268) has the molecular formula C11H14IN3O4 and a molecular weight of 379.15 g/mol. Its IUPAC name is 3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
PubChem CID170827268
Molecular FormulaC11H14IN3O4
Molecular Weight379.15 g/mol
Exact Mass379.00
IUPAC Name3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
SMILESCOc1cc(C(O)C(O)CN=[N+]=[N-])cc(I)c1OC
InChIInChI=1S/C11H14IN3O4/c1-18-9-4-6(3-7(12)11(9)19-2)10(17)8(16)5-14-15-13/h3-4,8,10,16-17H,5H2,1-2H3
InChIKeyKCSARRUYYVLSII-UHFFFAOYSA-N
XLogP2.01
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.15
LogP ≤ 52.01
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-azido-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
CID 170827281
3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170829256
3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170827185
3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol
CID 170826366
3-azido-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
CID 170826831
3-azido-1-(5-methoxy-3-pyridinyl)propane-1,2-diol
CID 170825798
3-azido-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170827269
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760
2-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170826906
3-azido-1-[5-(hydroxymethyl)-2-methoxyphenyl]propane-1,2-diol
CID 170826312
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
CID 170825846
5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 170826321

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol (CID 170827268) is 3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol is COc1cc(C(O)C(O)CN=[N+]=[N-])cc(I)c1OC.
What is the InChIKey of 3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol?
The InChIKey is KCSARRUYYVLSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O4/c1-18-9-4-6(3-7(12)11(9)19-2)10(17)8(16)5-14-15-13/h3-4,8,10,16-17H,5H2,1-2H3.
What are the key properties of 3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol?
3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol has a molecular weight of 379.15 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 170827268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).