CID 175247582

C13H15BClN2O3 — CID 175247582

IUPAC—
SMILESO.O.O=C(N[B]c1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H11BClN2O.2H2O/c15-11-7-4-8-12(9-11)16-13(18)17-14-10-5-2-1-3-6-10;;/h1-9H,(H2,16,17,18);2*1H2
InChIKeyPUHBBSZJCZDPCQ-UHFFFAOYSA-N
MW293.54 g/mol
LogP0.76
Rot. Bonds3

About CID 175247582

CID 175247582 (PubChem CID 175247582) has the molecular formula C13H15BClN2O3 and a molecular weight of 293.54 g/mol.

Molecular Properties

Compound NameCID 175247582
PubChem CID175247582
Molecular FormulaC13H15BClN2O3
Molecular Weight293.54 g/mol
Exact Mass293.09
IUPAC Name—
SMILESO.O.O=C(N[B]c1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H11BClN2O.2H2O/c15-11-7-4-8-12(9-11)16-13(18)17-14-10-5-2-1-3-6-10;;/h1-9H,(H2,16,17,18);2*1H2
InChIKeyPUHBBSZJCZDPCQ-UHFFFAOYSA-N
XLogP0.76
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.54
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 175247582?
The IUPAC name of CID 175247582 (CID 175247582) is not available.
What is the SMILES notation for CID 175247582?
The canonical SMILES for CID 175247582 is O.O.O=C(N[B]c1ccccc1)Nc1cccc(Cl)c1.
What is the InChIKey of CID 175247582?
The InChIKey is PUHBBSZJCZDPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BClN2O.2H2O/c15-11-7-4-8-12(9-11)16-13(18)17-14-10-5-2-1-3-6-10;;/h1-9H,(H2,16,17,18);2*1H2.
What are the key properties of CID 175247582?
CID 175247582 has a molecular weight of 293.54 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175247582 is sourced from PubChem (CID 175247582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).