3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid

C12H15N3O4 — CID 170826588

IUPAC3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid
SMILES[N-]=[N+]=NCC(O)C(O)c1ccccc1CCC(=O)O
InChIInChI=1S/C12H15N3O4/c13-15-14-7-10(16)12(19)9-4-2-1-3-8(9)5-6-11(17)18/h1-4,10,12,16,19H,5-7H2,(H,17,18)
InChIKeyBFXKRSDVTDVRAQ-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.41
Rot. Bonds7

About 3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid

3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid (PubChem CID 170826588) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid
PubChem CID170826588
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid
SMILES[N-]=[N+]=NCC(O)C(O)c1ccccc1CCC(=O)O
InChIInChI=1S/C12H15N3O4/c13-15-14-7-10(16)12(19)9-4-2-1-3-8(9)5-6-11(17)18/h1-4,10,12,16,19H,5-7H2,(H,17,18)
InChIKeyBFXKRSDVTDVRAQ-UHFFFAOYSA-N
XLogP1.41
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.41
H-Bond Donors ≤ 53
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

2-[3-(3-azido-1,2-dihydroxypropyl)indol-1-yl]acetic acid
CID 170827406
3-azido-1-(2-isocyanatophenyl)propane-1,2-diol
CID 170826141
2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170826324
2-[2-(2-carboxyethyl)phenyl]propanoic acid
CID 18790695
3-azido-1-(4-methylnaphthalen-1-yl)propane-1,2-diol
CID 170826749
3-azido-1-(2-bromo-3-pyridinyl)propane-1,2-diol
CID 170827081
3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid
CID 170485805
2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 170826303
1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone
CID 170826582
3-azido-1-(2-fluoro-3-methoxyphenyl)propane-1,2-diol
CID 170827247
[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
CID 170827062
(2S)-1-azido-3-phenylpropan-2-ol
CID 101111843

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid (CID 170826588) is 3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid is [N-]=[N+]=NCC(O)C(O)c1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid?
The InChIKey is BFXKRSDVTDVRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-15-14-7-10(16)12(19)9-4-2-1-3-8(9)5-6-11(17)18/h1-4,10,12,16,19H,5-7H2,(H,17,18).
What are the key properties of 3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid?
3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid has a molecular weight of 265.27 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid is sourced from PubChem (CID 170826588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).