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

C10H10FN3O4 — CID 170826281

IUPAC5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C10H10FN3O4/c11-7-2-1-5(3-6(7)10(17)18)9(16)8(15)4-13-14-12/h1-3,8-9,15-16H,4H2,(H,17,18)
InChIKeyCVFFRJCDBGEEMN-UHFFFAOYSA-N
MW255.21 g/mol
LogP1.23
Rot. Bonds5

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

5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid (PubChem CID 170826281) has the molecular formula C10H10FN3O4 and a molecular weight of 255.21 g/mol. Its IUPAC name is 5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
PubChem CID170826281
Molecular FormulaC10H10FN3O4
Molecular Weight255.21 g/mol
Exact Mass255.07
IUPAC Name5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C10H10FN3O4/c11-7-2-1-5(3-6(7)10(17)18)9(16)8(15)4-13-14-12/h1-3,8-9,15-16H,4H2,(H,17,18)
InChIKeyCVFFRJCDBGEEMN-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

5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 170826303
[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
CID 170827062
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170826324
5-(3-azido-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
CID 170826111
3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170826902
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
3-azido-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
CID 170826831

Frequently Asked Questions

What is the IUPAC name of 5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
The IUPAC name of 5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid (CID 170826281) is 5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid is [N-]=[N+]=NCC(O)C(O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
The InChIKey is CVFFRJCDBGEEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O4/c11-7-2-1-5(3-6(7)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 5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
5-(3-azido-1,2-dihydroxypropyl)-2-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 5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid is sourced from PubChem (CID 170826281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).