3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol

C9H9FN4O4 — CID 170826462

IUPAC3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H9FN4O4/c10-6-1-5(2-7(3-6)14(17)18)9(16)8(15)4-12-13-11/h1-3,8-9,15-16H,4H2
InChIKeyKLKXZTKGCHZQGY-UHFFFAOYSA-N
MW256.19 g/mol
LogP1.44
Rot. Bonds5

About 3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol

3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol (PubChem CID 170826462) has the molecular formula C9H9FN4O4 and a molecular weight of 256.19 g/mol. Its IUPAC name is 3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol
PubChem CID170826462
Molecular FormulaC9H9FN4O4
Molecular Weight256.19 g/mol
Exact Mass256.06
IUPAC Name3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H9FN4O4/c10-6-1-5(2-7(3-6)14(17)18)9(16)8(15)4-12-13-11/h1-3,8-9,15-16H,4H2
InChIKeyKLKXZTKGCHZQGY-UHFFFAOYSA-N
XLogP1.44
TPSA132.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol
CID 170825942
3-azido-1-(5-fluoro-2-methyl-3-nitrophenyl)propane-1,2-diol
CID 170826691
3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol
CID 170826393
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
CID 170825846
5-(3-azido-1,2-dihydroxypropyl)-3-nitro-1H-pyridin-2-one
CID 170826420
methyl 5-(3-azido-1,2-dihydroxypropyl)-2-methyl-3-nitrobenzoate
CID 170827027
5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 170826321
methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
CID 170827028
3-azido-1-(2-fluoropyrimidin-5-yl)propane-1,2-diol
CID 170825462
N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide
CID 170826976
5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile
CID 170826744
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol (CID 170826462) is 3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol?
The InChIKey is KLKXZTKGCHZQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4O4/c10-6-1-5(2-7(3-6)14(17)18)9(16)8(15)4-12-13-11/h1-3,8-9,15-16H,4H2.
What are the key properties of 3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol?
3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol has a molecular weight of 256.19 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 170826462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).