1,10-phenanthroline;phenoxyboronic acid

C18H15BN2O3 — CID 175338415

IUPAC1,10-phenanthroline;phenoxyboronic acid
SMILESOB(O)Oc1ccccc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C6H7BO3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)10-6-4-2-1-3-5-6/h1-8H;1-5,8-9H
InChIKeyCERXQPMJZPSSHS-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.82
Rot. Bonds2

About 1,10-phenanthroline;phenoxyboronic acid

1,10-phenanthroline;phenoxyboronic acid (PubChem CID 175338415) has the molecular formula C18H15BN2O3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 1,10-phenanthroline;phenoxyboronic acid.

Molecular Properties

Compound Name1,10-phenanthroline;phenoxyboronic acid
PubChem CID175338415
Molecular FormulaC18H15BN2O3
Molecular Weight318.14 g/mol
Exact Mass318.12
IUPAC Name1,10-phenanthroline;phenoxyboronic acid
SMILESOB(O)Oc1ccccc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C6H7BO3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)10-6-4-2-1-3-5-6/h1-8H;1-5,8-9H
InChIKeyCERXQPMJZPSSHS-UHFFFAOYSA-N
XLogP2.82
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,10-phenanthroline;phenoxyboronic acid?
The IUPAC name of 1,10-phenanthroline;phenoxyboronic acid (CID 175338415) is 1,10-phenanthroline;phenoxyboronic acid.
What is the SMILES notation for 1,10-phenanthroline;phenoxyboronic acid?
The canonical SMILES for 1,10-phenanthroline;phenoxyboronic acid is OB(O)Oc1ccccc1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 1,10-phenanthroline;phenoxyboronic acid?
The InChIKey is CERXQPMJZPSSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C6H7BO3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)10-6-4-2-1-3-5-6/h1-8H;1-5,8-9H.
What are the key properties of 1,10-phenanthroline;phenoxyboronic acid?
1,10-phenanthroline;phenoxyboronic acid has a molecular weight of 318.14 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-phenanthroline;phenoxyboronic acid is sourced from PubChem (CID 175338415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).