(3-amino-5-nitroindazol-1-yl)-methylborinic acid

C8H9BN4O3 — CID 23570832

IUPAC(3-amino-5-nitroindazol-1-yl)-methylborinic acid
SMILESCB(O)n1nc(N)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H9BN4O3/c1-9(14)12-7-3-2-5(13(15)16)4-6(7)8(10)11-12/h2-4,14H,1H3,(H2,10,11)
InChIKeyNUYIWRXAQYFPAO-UHFFFAOYSA-N
MW220.00 g/mol
LogP0.49
Rot. Bonds2

About (3-amino-5-nitroindazol-1-yl)-methylborinic acid

(3-amino-5-nitroindazol-1-yl)-methylborinic acid (PubChem CID 23570832) has the molecular formula C8H9BN4O3 and a molecular weight of 220.00 g/mol. Its IUPAC name is (3-amino-5-nitroindazol-1-yl)-methylborinic acid.

Molecular Properties

Compound Name(3-amino-5-nitroindazol-1-yl)-methylborinic acid
PubChem CID23570832
Molecular FormulaC8H9BN4O3
Molecular Weight220.00 g/mol
Exact Mass220.08
IUPAC Name(3-amino-5-nitroindazol-1-yl)-methylborinic acid
SMILESCB(O)n1nc(N)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H9BN4O3/c1-9(14)12-7-3-2-5(13(15)16)4-6(7)8(10)11-12/h2-4,14H,1H3,(H2,10,11)
InChIKeyNUYIWRXAQYFPAO-UHFFFAOYSA-N
XLogP0.49
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.00
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (3-amino-5-nitroindazol-1-yl)-methylborinic acid?
The IUPAC name of (3-amino-5-nitroindazol-1-yl)-methylborinic acid (CID 23570832) is (3-amino-5-nitroindazol-1-yl)-methylborinic acid.
What is the SMILES notation for (3-amino-5-nitroindazol-1-yl)-methylborinic acid?
The canonical SMILES for (3-amino-5-nitroindazol-1-yl)-methylborinic acid is CB(O)n1nc(N)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (3-amino-5-nitroindazol-1-yl)-methylborinic acid?
The InChIKey is NUYIWRXAQYFPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN4O3/c1-9(14)12-7-3-2-5(13(15)16)4-6(7)8(10)11-12/h2-4,14H,1H3,(H2,10,11).
What are the key properties of (3-amino-5-nitroindazol-1-yl)-methylborinic acid?
(3-amino-5-nitroindazol-1-yl)-methylborinic acid has a molecular weight of 220.00 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-nitroindazol-1-yl)-methylborinic acid is sourced from PubChem (CID 23570832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).