CID 167523621

C4H4BN2Rb — CID 167523621

IUPAC—
SMILES[B]n1[c-]nc(C)c1.[Rb+]
InChIInChI=1S/C4H4BN2.Rb/c1-4-2-7(5)3-6-4;/h2H,1H3;/q-1;+1
InChIKeyCNQKIBDSUYKMSL-UHFFFAOYSA-N
MW176.37 g/mol
LogP-3.07
Rot. Bonds

About CID 167523621

CID 167523621 (PubChem CID 167523621) has the molecular formula C4H4BN2Rb and a molecular weight of 176.37 g/mol.

Molecular Properties

Compound NameCID 167523621
PubChem CID167523621
Molecular FormulaC4H4BN2Rb
Molecular Weight176.37 g/mol
Exact Mass175.96
IUPAC Name—
SMILES[B]n1[c-]nc(C)c1.[Rb+]
InChIInChI=1S/C4H4BN2.Rb/c1-4-2-7(5)3-6-4;/h2H,1H3;/q-1;+1
InChIKeyCNQKIBDSUYKMSL-UHFFFAOYSA-N
XLogP-3.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.37
LogP ≤ 5-3.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167523621?
The IUPAC name of CID 167523621 (CID 167523621) is not available.
What is the SMILES notation for CID 167523621?
The canonical SMILES for CID 167523621 is [B]n1[c-]nc(C)c1.[Rb+].
What is the InChIKey of CID 167523621?
The InChIKey is CNQKIBDSUYKMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BN2.Rb/c1-4-2-7(5)3-6-4;/h2H,1H3;/q-1;+1.
What are the key properties of CID 167523621?
CID 167523621 has a molecular weight of 176.37 g/mol, XLogP of -3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167523621 is sourced from PubChem (CID 167523621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).