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

C16H24BN7O5 — CID 170795361

IUPAC[5-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1-c1c(N2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H24BN7O5/c18-12(4-1-2-7-17(25)26)16-19-20-21-23(16)15-13(22-8-10-29-11-9-22)5-3-6-14(15)24(27)28/h3,5-6,12,25-26H,1-2,4,7-11,18H2
InChIKeyPIRXWCAJWYRQDF-UHFFFAOYSA-N
MW405.22 g/mol
LogP0.05
Rot. Bonds9

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

[5-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795361) has the molecular formula C16H24BN7O5 and a molecular weight of 405.22 g/mol. Its IUPAC name is [5-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795361
Molecular FormulaC16H24BN7O5
Molecular Weight405.22 g/mol
Exact Mass405.19
IUPAC Name[5-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1-c1c(N2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H24BN7O5/c18-12(4-1-2-7-17(25)26)16-19-20-21-23(16)15-13(22-8-10-29-11-9-22)5-3-6-14(15)24(27)28/h3,5-6,12,25-26H,1-2,4,7-11,18H2
InChIKeyPIRXWCAJWYRQDF-UHFFFAOYSA-N
XLogP0.05
TPSA165.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.22
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid (CID 170795361) is [5-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1-c1c(N2CCOCC2)cccc1[N+](=O)[O-].
What is the InChIKey of [5-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is PIRXWCAJWYRQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN7O5/c18-12(4-1-2-7-17(25)26)16-19-20-21-23(16)15-13(22-8-10-29-11-9-22)5-3-6-14(15)24(27)28/h3,5-6,12,25-26H,1-2,4,7-11,18H2.
What are the key properties of [5-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 405.22 g/mol, XLogP of 0.05, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-(2-morpholin-4-yl-6-nitrophenyl)tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).