(1-azido-3-oxopropan-2-yl) benzoate

C10H9N3O3 — CID 71335643

IUPAC(1-azido-3-oxopropan-2-yl) benzoate
SMILES[N-]=[N+]=NCC(C=O)OC(=O)c1ccccc1
InChIInChI=1S/C10H9N3O3/c11-13-12-6-9(7-14)16-10(15)8-4-2-1-3-5-8/h1-5,7,9H,6H2
InChIKeyGUDXSWJVWOOEBO-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.72
Rot. Bonds5

About (1-azido-3-oxopropan-2-yl) benzoate

(1-azido-3-oxopropan-2-yl) benzoate (PubChem CID 71335643) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is (1-azido-3-oxopropan-2-yl) benzoate.

Molecular Properties

Compound Name(1-azido-3-oxopropan-2-yl) benzoate
PubChem CID71335643
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name(1-azido-3-oxopropan-2-yl) benzoate
SMILES[N-]=[N+]=NCC(C=O)OC(=O)c1ccccc1
InChIInChI=1S/C10H9N3O3/c11-13-12-6-9(7-14)16-10(15)8-4-2-1-3-5-8/h1-5,7,9H,6H2
InChIKeyGUDXSWJVWOOEBO-UHFFFAOYSA-N
XLogP1.72
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.72
H-Bond Donors ≤ 50
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

3-azido-2-phenylmethoxypropanal
CID 130004617
[(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate
CID 174641728
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
CID 174516706
[4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate
CID 172574876
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid
CID 174530653
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
(6-oxo-6-phenylhex-1-en-3-yl) benzoate
CID 132598620
[(Z)-1-oxooctadec-9-en-2-yl] benzoate
CID 89296568
[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557

Frequently Asked Questions

What is the IUPAC name of (1-azido-3-oxopropan-2-yl) benzoate?
The IUPAC name of (1-azido-3-oxopropan-2-yl) benzoate (CID 71335643) is (1-azido-3-oxopropan-2-yl) benzoate.
What is the SMILES notation for (1-azido-3-oxopropan-2-yl) benzoate?
The canonical SMILES for (1-azido-3-oxopropan-2-yl) benzoate is [N-]=[N+]=NCC(C=O)OC(=O)c1ccccc1.
What is the InChIKey of (1-azido-3-oxopropan-2-yl) benzoate?
The InChIKey is GUDXSWJVWOOEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c11-13-12-6-9(7-14)16-10(15)8-4-2-1-3-5-8/h1-5,7,9H,6H2.
What are the key properties of (1-azido-3-oxopropan-2-yl) benzoate?
(1-azido-3-oxopropan-2-yl) benzoate has a molecular weight of 219.20 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-azido-3-oxopropan-2-yl) benzoate is sourced from PubChem (CID 71335643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).