bis(3-nitropyrazol-1-yl)boranuide

C6H6BN6O4- — CID 101450166

IUPACbis(3-nitropyrazol-1-yl)boranuide
SMILESO=[N+]([O-])c1ccn([BH2-]n2ccc([N+](=O)[O-])n2)n1
InChIInChI=1S/C6H6BN6O4/c14-12(15)5-1-3-10(8-5)7-11-4-2-6(9-11)13(16)17/h1-4H,7H2/q-1
InChIKeyROCKCFYBFZWHFN-UHFFFAOYSA-N
MW236.96 g/mol
LogP-0.71
Rot. Bonds4

About bis(3-nitropyrazol-1-yl)boranuide

bis(3-nitropyrazol-1-yl)boranuide (PubChem CID 101450166) has the molecular formula C6H6BN6O4- and a molecular weight of 236.96 g/mol. Its IUPAC name is bis(3-nitropyrazol-1-yl)boranuide.

Molecular Properties

Compound Namebis(3-nitropyrazol-1-yl)boranuide
PubChem CID101450166
Molecular FormulaC6H6BN6O4-
Molecular Weight236.96 g/mol
Exact Mass237.05
IUPAC Namebis(3-nitropyrazol-1-yl)boranuide
SMILESO=[N+]([O-])c1ccn([BH2-]n2ccc([N+](=O)[O-])n2)n1
InChIInChI=1S/C6H6BN6O4/c14-12(15)5-1-3-10(8-5)7-11-4-2-6(9-11)13(16)17/h1-4H,7H2/q-1
InChIKeyROCKCFYBFZWHFN-UHFFFAOYSA-N
XLogP-0.71
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.96
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 bis(3-nitropyrazol-1-yl)boranuide?
The IUPAC name of bis(3-nitropyrazol-1-yl)boranuide (CID 101450166) is bis(3-nitropyrazol-1-yl)boranuide.
What is the SMILES notation for bis(3-nitropyrazol-1-yl)boranuide?
The canonical SMILES for bis(3-nitropyrazol-1-yl)boranuide is O=[N+]([O-])c1ccn([BH2-]n2ccc([N+](=O)[O-])n2)n1.
What is the InChIKey of bis(3-nitropyrazol-1-yl)boranuide?
The InChIKey is ROCKCFYBFZWHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BN6O4/c14-12(15)5-1-3-10(8-5)7-11-4-2-6(9-11)13(16)17/h1-4H,7H2/q-1.
What are the key properties of bis(3-nitropyrazol-1-yl)boranuide?
bis(3-nitropyrazol-1-yl)boranuide has a molecular weight of 236.96 g/mol, XLogP of -0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-nitropyrazol-1-yl)boranuide is sourced from PubChem (CID 101450166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).