CID 89322153

C4B2N2O4S — CID 89322153

IUPAC—
SMILES[B]c1sc([B])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C4B2N2O4S/c5-3-1(7(9)10)2(8(11)12)4(6)13-3
InChIKeyLEYALBWFZLCQFA-UHFFFAOYSA-N
MW193.75 g/mol
LogP-0.85
Rot. Bonds2

About CID 89322153

CID 89322153 (PubChem CID 89322153) has the molecular formula C4B2N2O4S and a molecular weight of 193.75 g/mol.

Molecular Properties

Compound NameCID 89322153
PubChem CID89322153
Molecular FormulaC4B2N2O4S
Molecular Weight193.75 g/mol
Exact Mass193.98
IUPAC Name—
SMILES[B]c1sc([B])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C4B2N2O4S/c5-3-1(7(9)10)2(8(11)12)4(6)13-3
InChIKeyLEYALBWFZLCQFA-UHFFFAOYSA-N
XLogP-0.85
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.75
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 CID 89322153?
The IUPAC name of CID 89322153 (CID 89322153) is not available.
What is the SMILES notation for CID 89322153?
The canonical SMILES for CID 89322153 is [B]c1sc([B])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of CID 89322153?
The InChIKey is LEYALBWFZLCQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4B2N2O4S/c5-3-1(7(9)10)2(8(11)12)4(6)13-3.
What are the key properties of CID 89322153?
CID 89322153 has a molecular weight of 193.75 g/mol, XLogP of -0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89322153 is sourced from PubChem (CID 89322153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).