(2-hydroxy-3-methoxypropyl) 4-azidobenzoate

C11H13N3O4 — CID 168800402

IUPAC(2-hydroxy-3-methoxypropyl) 4-azidobenzoate
SMILESCOCC(O)COC(=O)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C11H13N3O4/c1-17-6-10(15)7-18-11(16)8-2-4-9(5-3-8)13-14-12/h2-5,10,15H,6-7H2,1H3
InChIKeyILAWXDIJHWRSHJ-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.79
Rot. Bonds6

About (2-hydroxy-3-methoxypropyl) 4-azidobenzoate

(2-hydroxy-3-methoxypropyl) 4-azidobenzoate (PubChem CID 168800402) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2-hydroxy-3-methoxypropyl) 4-azidobenzoate.

Molecular Properties

Compound Name(2-hydroxy-3-methoxypropyl) 4-azidobenzoate
PubChem CID168800402
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name(2-hydroxy-3-methoxypropyl) 4-azidobenzoate
SMILESCOCC(O)COC(=O)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C11H13N3O4/c1-17-6-10(15)7-18-11(16)8-2-4-9(5-3-8)13-14-12/h2-5,10,15H,6-7H2,1H3
InChIKeyILAWXDIJHWRSHJ-UHFFFAOYSA-N
XLogP1.79
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460
pentyl 4-azidobenzoate
CID 141242648
decyl 4-azidobenzoate
CID 141242646
2-(2-hydroxyethoxy)ethyl 4-azidobenzoate
CID 171737111
2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate
CID 171737097
(4-ethenylphenyl)methyl 4-azidobenzoate
CID 138593704
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
[2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate
CID 163763196
[2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate
CID 163809013
diethyl 5-azidobenzene-1,3-dicarboxylate
CID 21327938
[(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate
CID 135064135
2-(4-azidophenyl)-2-oxoacetic acid
CID 86766295

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methoxypropyl) 4-azidobenzoate?
The IUPAC name of (2-hydroxy-3-methoxypropyl) 4-azidobenzoate (CID 168800402) is (2-hydroxy-3-methoxypropyl) 4-azidobenzoate.
What is the SMILES notation for (2-hydroxy-3-methoxypropyl) 4-azidobenzoate?
The canonical SMILES for (2-hydroxy-3-methoxypropyl) 4-azidobenzoate is COCC(O)COC(=O)c1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of (2-hydroxy-3-methoxypropyl) 4-azidobenzoate?
The InChIKey is ILAWXDIJHWRSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-17-6-10(15)7-18-11(16)8-2-4-9(5-3-8)13-14-12/h2-5,10,15H,6-7H2,1H3.
What are the key properties of (2-hydroxy-3-methoxypropyl) 4-azidobenzoate?
(2-hydroxy-3-methoxypropyl) 4-azidobenzoate has a molecular weight of 251.24 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methoxypropyl) 4-azidobenzoate is sourced from PubChem (CID 168800402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).