CID 58036679

C15H16BN4 — CID 58036679

IUPAC—
SMILESCCCc1cccc(N2[B]N(c3ccccn3)C=C2)n1
InChIInChI=1S/C15H16BN4/c1-2-6-13-7-5-9-15(18-13)20-12-11-19(16-20)14-8-3-4-10-17-14/h3-5,7-12H,2,6H2,1H3
InChIKeyZPBKQOMZRCPTMU-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.76
Rot. Bonds4

About CID 58036679

CID 58036679 (PubChem CID 58036679) has the molecular formula C15H16BN4 and a molecular weight of 263.13 g/mol.

Molecular Properties

Compound NameCID 58036679
PubChem CID58036679
Molecular FormulaC15H16BN4
Molecular Weight263.13 g/mol
Exact Mass263.15
IUPAC Name—
SMILESCCCc1cccc(N2[B]N(c3ccccn3)C=C2)n1
InChIInChI=1S/C15H16BN4/c1-2-6-13-7-5-9-15(18-13)20-12-11-19(16-20)14-8-3-4-10-17-14/h3-5,7-12H,2,6H2,1H3
InChIKeyZPBKQOMZRCPTMU-UHFFFAOYSA-N
XLogP2.76
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58036679?
The IUPAC name of CID 58036679 (CID 58036679) is not available.
What is the SMILES notation for CID 58036679?
The canonical SMILES for CID 58036679 is CCCc1cccc(N2[B]N(c3ccccn3)C=C2)n1.
What is the InChIKey of CID 58036679?
The InChIKey is ZPBKQOMZRCPTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BN4/c1-2-6-13-7-5-9-15(18-13)20-12-11-19(16-20)14-8-3-4-10-17-14/h3-5,7-12H,2,6H2,1H3.
What are the key properties of CID 58036679?
CID 58036679 has a molecular weight of 263.13 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036679 is sourced from PubChem (CID 58036679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).