(2-azido-3-hydroxypropyl) benzoate

C10H11N3O3 — CID 59511065

IUPAC(2-azido-3-hydroxypropyl) benzoate
SMILES[N-]=[N+]=NC(CO)COC(=O)c1ccccc1
InChIInChI=1S/C10H11N3O3/c11-13-12-9(6-14)7-16-10(15)8-4-2-1-3-5-8/h1-5,9,14H,6-7H2
InChIKeyFAKHBKIYWQJVES-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.51
Rot. Bonds5

About (2-azido-3-hydroxypropyl) benzoate

(2-azido-3-hydroxypropyl) benzoate (PubChem CID 59511065) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is (2-azido-3-hydroxypropyl) benzoate.

Molecular Properties

Compound Name(2-azido-3-hydroxypropyl) benzoate
PubChem CID59511065
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name(2-azido-3-hydroxypropyl) benzoate
SMILES[N-]=[N+]=NC(CO)COC(=O)c1ccccc1
InChIInChI=1S/C10H11N3O3/c11-13-12-9(6-14)7-16-10(15)8-4-2-1-3-5-8/h1-5,9,14H,6-7H2
InChIKeyFAKHBKIYWQJVES-UHFFFAOYSA-N
XLogP1.51
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
CID 15297547
2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
CID 122470402
2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
2-(2-ethoxypropoxy)propyl benzoate
CID 155435285
potassium hydroxymethyl benzoate
CID 22993318
2-(methylideneamino)propyl benzoate
CID 175865411
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
CID 141064314

Frequently Asked Questions

What is the IUPAC name of (2-azido-3-hydroxypropyl) benzoate?
The IUPAC name of (2-azido-3-hydroxypropyl) benzoate (CID 59511065) is (2-azido-3-hydroxypropyl) benzoate.
What is the SMILES notation for (2-azido-3-hydroxypropyl) benzoate?
The canonical SMILES for (2-azido-3-hydroxypropyl) benzoate is [N-]=[N+]=NC(CO)COC(=O)c1ccccc1.
What is the InChIKey of (2-azido-3-hydroxypropyl) benzoate?
The InChIKey is FAKHBKIYWQJVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c11-13-12-9(6-14)7-16-10(15)8-4-2-1-3-5-8/h1-5,9,14H,6-7H2.
What are the key properties of (2-azido-3-hydroxypropyl) benzoate?
(2-azido-3-hydroxypropyl) benzoate has a molecular weight of 221.22 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azido-3-hydroxypropyl) benzoate is sourced from PubChem (CID 59511065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).