2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid

C10H10FN3O4 — CID 170826303

IUPAC2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C10H10FN3O4/c11-5-1-2-6(7(3-5)10(17)18)9(16)8(15)4-13-14-12/h1-3,8-9,15-16H,4H2,(H,17,18)
InChIKeyDJXXXCABRDIADW-UHFFFAOYSA-N
MW255.21 g/mol
LogP1.23
Rot. Bonds5

About 2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid

2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid (PubChem CID 170826303) has the molecular formula C10H10FN3O4 and a molecular weight of 255.21 g/mol. Its IUPAC name is 2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid
PubChem CID170826303
Molecular FormulaC10H10FN3O4
Molecular Weight255.21 g/mol
Exact Mass255.07
IUPAC Name2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C10H10FN3O4/c11-5-1-2-6(7(3-5)10(17)18)9(16)8(15)4-13-14-12/h1-3,8-9,15-16H,4H2,(H,17,18)
InChIKeyDJXXXCABRDIADW-UHFFFAOYSA-N
XLogP1.23
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.21
LogP ≤ 51.23
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-bromo-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171860264
5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170826281
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 170826695
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol
CID 170827097
3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170827165
3-azido-1-(6-fluoro-2-methyl-3-pyridinyl)propane-1,2-diol
CID 170825728
2-azido-1-(2,5-difluorophenyl)ethanol
CID 80503360
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol
CID 170826101
3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol
CID 170825868

Frequently Asked Questions

What is the IUPAC name of 2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid (CID 170826303) is 2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid is [N-]=[N+]=NCC(O)C(O)c1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid?
The InChIKey is DJXXXCABRDIADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O4/c11-5-1-2-6(7(3-5)10(17)18)9(16)8(15)4-13-14-12/h1-3,8-9,15-16H,4H2,(H,17,18).
What are the key properties of 2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid?
2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid has a molecular weight of 255.21 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid is sourced from PubChem (CID 170826303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).