CID 123376077

C17H16BN5 — CID 123376077

IUPAC—
SMILES[B]c1ccc(/N=N/N2CCN(c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C17H16BN5/c18-15-5-7-16(8-6-15)20-21-23-11-9-22(10-12-23)17-4-2-1-3-14(17)13-19/h1-8H,9-12H2/b21-20+
InChIKeyWOTBQEHSGWCZPC-QZQOTICOSA-N
MW301.16 g/mol
LogP2.17
Rot. Bonds3

About CID 123376077

CID 123376077 (PubChem CID 123376077) has the molecular formula C17H16BN5 and a molecular weight of 301.16 g/mol.

Molecular Properties

Compound NameCID 123376077
PubChem CID123376077
Molecular FormulaC17H16BN5
Molecular Weight301.16 g/mol
Exact Mass301.15
IUPAC Name—
SMILES[B]c1ccc(/N=N/N2CCN(c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C17H16BN5/c18-15-5-7-16(8-6-15)20-21-23-11-9-22(10-12-23)17-4-2-1-3-14(17)13-19/h1-8H,9-12H2/b21-20+
InChIKeyWOTBQEHSGWCZPC-QZQOTICOSA-N
XLogP2.17
TPSA54.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123376077?
The IUPAC name of CID 123376077 (CID 123376077) is not available.
What is the SMILES notation for CID 123376077?
The canonical SMILES for CID 123376077 is [B]c1ccc(/N=N/N2CCN(c3ccccc3C#N)CC2)cc1.
What is the InChIKey of CID 123376077?
The InChIKey is WOTBQEHSGWCZPC-QZQOTICOSA-N. The full InChI is InChI=1S/C17H16BN5/c18-15-5-7-16(8-6-15)20-21-23-11-9-22(10-12-23)17-4-2-1-3-14(17)13-19/h1-8H,9-12H2/b21-20+.
What are the key properties of CID 123376077?
CID 123376077 has a molecular weight of 301.16 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123376077 is sourced from PubChem (CID 123376077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).