CID 89489677

C15H14BNO — CID 89489677

IUPAC—
SMILES[B]c1ccccc1/C=N/[C@H](CO)c1ccccc1
InChIInChI=1S/C15H14BNO/c16-14-9-5-4-8-13(14)10-17-15(11-18)12-6-2-1-3-7-12/h1-10,15,18H,11H2/b17-10+/t15-/m1/s1
InChIKeyZXEJDFAUXAAJNF-ZXMBATIKSA-N
MW235.10 g/mol
LogP1.63
Rot. Bonds4

About CID 89489677

CID 89489677 (PubChem CID 89489677) has the molecular formula C15H14BNO and a molecular weight of 235.10 g/mol.

Molecular Properties

Compound NameCID 89489677
PubChem CID89489677
Molecular FormulaC15H14BNO
Molecular Weight235.10 g/mol
Exact Mass235.12
IUPAC Name—
SMILES[B]c1ccccc1/C=N/[C@H](CO)c1ccccc1
InChIInChI=1S/C15H14BNO/c16-14-9-5-4-8-13(14)10-17-15(11-18)12-6-2-1-3-7-12/h1-10,15,18H,11H2/b17-10+/t15-/m1/s1
InChIKeyZXEJDFAUXAAJNF-ZXMBATIKSA-N
XLogP1.63
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89489677?
The IUPAC name of CID 89489677 (CID 89489677) is not available.
What is the SMILES notation for CID 89489677?
The canonical SMILES for CID 89489677 is [B]c1ccccc1/C=N/[C@H](CO)c1ccccc1.
What is the InChIKey of CID 89489677?
The InChIKey is ZXEJDFAUXAAJNF-ZXMBATIKSA-N. The full InChI is InChI=1S/C15H14BNO/c16-14-9-5-4-8-13(14)10-17-15(11-18)12-6-2-1-3-7-12/h1-10,15,18H,11H2/b17-10+/t15-/m1/s1.
What are the key properties of CID 89489677?
CID 89489677 has a molecular weight of 235.10 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89489677 is sourced from PubChem (CID 89489677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).