[5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid

C16H22BFN6O5 — CID 170795360

IUPAC[5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid
SMILESO=[N+]([O-])c1cccc(F)c1-n1nnnc1C(CCCCB(O)O)N1CCOCC1
InChIInChI=1S/C16H22BFN6O5/c18-12-4-3-6-13(24(27)28)15(12)23-16(19-20-21-23)14(5-1-2-7-17(25)26)22-8-10-29-11-9-22/h3-4,6,14,25-26H,1-2,5,7-11H2
InChIKeyMMSZPBXCZKLGAW-UHFFFAOYSA-N
MW408.20 g/mol
LogP0.73
Rot. Bonds9

About [5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid

[5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid (PubChem CID 170795360) has the molecular formula C16H22BFN6O5 and a molecular weight of 408.20 g/mol. Its IUPAC name is [5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid.

Molecular Properties

Compound Name[5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid
PubChem CID170795360
Molecular FormulaC16H22BFN6O5
Molecular Weight408.20 g/mol
Exact Mass408.17
IUPAC Name[5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid
SMILESO=[N+]([O-])c1cccc(F)c1-n1nnnc1C(CCCCB(O)O)N1CCOCC1
InChIInChI=1S/C16H22BFN6O5/c18-12-4-3-6-13(24(27)28)15(12)23-16(19-20-21-23)14(5-1-2-7-17(25)26)22-8-10-29-11-9-22/h3-4,6,14,25-26H,1-2,5,7-11H2
InChIKeyMMSZPBXCZKLGAW-UHFFFAOYSA-N
XLogP0.73
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid?
The IUPAC name of [5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid (CID 170795360) is [5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid.
What is the SMILES notation for [5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid?
The canonical SMILES for [5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid is O=[N+]([O-])c1cccc(F)c1-n1nnnc1C(CCCCB(O)O)N1CCOCC1.
What is the InChIKey of [5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid?
The InChIKey is MMSZPBXCZKLGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BFN6O5/c18-12-4-3-6-13(24(27)28)15(12)23-16(19-20-21-23)14(5-1-2-7-17(25)26)22-8-10-29-11-9-22/h3-4,6,14,25-26H,1-2,5,7-11H2.
What are the key properties of [5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid?
[5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid has a molecular weight of 408.20 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(2-fluoro-6-nitrophenyl)tetrazol-5-yl]-5-morpholin-4-ylpentyl]boronic acid is sourced from PubChem (CID 170795360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).