CID 88936630

C16H13BN4O — CID 88936630

IUPAC—
SMILES[B]c1c(OC)ccc2[nH]c3cnc(-c4cnn(C)c4)cc3c12
InChIInChI=1S/C16H13BN4O/c1-21-8-9(6-19-21)12-5-10-13(7-18-12)20-11-3-4-14(22-2)16(17)15(10)11/h3-8,20H,1-2H3
InChIKeyAXNBTIGEFQWGOC-UHFFFAOYSA-N
MW288.12 g/mol
LogP1.92
Rot. Bonds2

About CID 88936630

CID 88936630 (PubChem CID 88936630) has the molecular formula C16H13BN4O and a molecular weight of 288.12 g/mol.

Molecular Properties

Compound NameCID 88936630
PubChem CID88936630
Molecular FormulaC16H13BN4O
Molecular Weight288.12 g/mol
Exact Mass288.12
IUPAC Name—
SMILES[B]c1c(OC)ccc2[nH]c3cnc(-c4cnn(C)c4)cc3c12
InChIInChI=1S/C16H13BN4O/c1-21-8-9(6-19-21)12-5-10-13(7-18-12)20-11-3-4-14(22-2)16(17)15(10)11/h3-8,20H,1-2H3
InChIKeyAXNBTIGEFQWGOC-UHFFFAOYSA-N
XLogP1.92
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 51.92
H-Bond Donors ≤ 51
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 88936630?
The IUPAC name of CID 88936630 (CID 88936630) is not available.
What is the SMILES notation for CID 88936630?
The canonical SMILES for CID 88936630 is [B]c1c(OC)ccc2[nH]c3cnc(-c4cnn(C)c4)cc3c12.
What is the InChIKey of CID 88936630?
The InChIKey is AXNBTIGEFQWGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BN4O/c1-21-8-9(6-19-21)12-5-10-13(7-18-12)20-11-3-4-14(22-2)16(17)15(10)11/h3-8,20H,1-2H3.
What are the key properties of CID 88936630?
CID 88936630 has a molecular weight of 288.12 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88936630 is sourced from PubChem (CID 88936630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).