[5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid

C12H16BFN6O4 — CID 155738248

IUPAC[5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1-c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H16BFN6O4/c14-9-5-4-8(20(23)24)7-11(9)19-12(16-17-18-19)10(15)3-1-2-6-13(21)22/h4-5,7,10,21-22H,1-3,6,15H2
InChIKeyXURJFNDKHNTVRV-UHFFFAOYSA-N
MW338.11 g/mol
LogP0.35
Rot. Bonds8

About [5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid (PubChem CID 155738248) has the molecular formula C12H16BFN6O4 and a molecular weight of 338.11 g/mol. Its IUPAC name is [5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid
PubChem CID155738248
Molecular FormulaC12H16BFN6O4
Molecular Weight338.11 g/mol
Exact Mass338.13
IUPAC Name[5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1-c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H16BFN6O4/c14-9-5-4-8(20(23)24)7-11(9)19-12(16-17-18-19)10(15)3-1-2-6-13(21)22/h4-5,7,10,21-22H,1-3,6,15H2
InChIKeyXURJFNDKHNTVRV-UHFFFAOYSA-N
XLogP0.35
TPSA153.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.11
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

US11845767, Example 364
CID 160561769
1-(3-Nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole;hydrobromide
CID 16192988
1-[1-(3-Nitro-phenyl)-1H-tetrazol-5-ylmethyl]-azepane
CID 3131951
US11845767, Example 262
CID 170795361
1-(3-Nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole
CID 3167844
5-((Diethylamino)methyl)-1-(m-nitrophenyl)-1H-tetrazole nitrate
CID 24846449
5-cyclopropyl-1-(2-fluoro-5-nitrophenyl)-1H-tetrazole
CID 86704529
1-(2-Fluoro-5-nitrophenyl)-5-propyltetrazole
CID 151752253
[5-Amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid
CID 155738271
[5-Aminochloranuidyl-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid
CID 164823071
[5-Amino-5-[1-(5-amino-2-fluoro-4-methylphenyl)tetrazol-5-yl]pentyl]boronic acid
CID 173906887
US20260049068, Example 3
CID 175996212

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid (CID 155738248) is [5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1-c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is XURJFNDKHNTVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BFN6O4/c14-9-5-4-8(20(23)24)7-11(9)19-12(16-17-18-19)10(15)3-1-2-6-13(21)22/h4-5,7,10,21-22H,1-3,6,15H2.
What are the key properties of [5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 338.11 g/mol, XLogP of 0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-(2-fluoro-5-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 155738248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).