CID 158044895

C18H10BCl4N2O2 — CID 158044895

IUPAC—
SMILESClc1ccc2c(Cl)cccc2n1.O[B]Oc1cc2c(Cl)cccc2nc1Cl
InChIInChI=1S/C9H5BCl2NO2.C9H5Cl2N/c11-6-2-1-3-7-5(6)4-8(15-10-14)9(12)13-7;10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-4,14H;1-5H
InChIKeyKVOSJKXKUTXZAS-UHFFFAOYSA-N
MW438.91 g/mol
LogP5.99
Rot. Bonds2

About CID 158044895

CID 158044895 (PubChem CID 158044895) has the molecular formula C18H10BCl4N2O2 and a molecular weight of 438.91 g/mol.

Molecular Properties

Compound NameCID 158044895
PubChem CID158044895
Molecular FormulaC18H10BCl4N2O2
Molecular Weight438.91 g/mol
Exact Mass436.96
IUPAC Name—
SMILESClc1ccc2c(Cl)cccc2n1.O[B]Oc1cc2c(Cl)cccc2nc1Cl
InChIInChI=1S/C9H5BCl2NO2.C9H5Cl2N/c11-6-2-1-3-7-5(6)4-8(15-10-14)9(12)13-7;10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-4,14H;1-5H
InChIKeyKVOSJKXKUTXZAS-UHFFFAOYSA-N
XLogP5.99
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158044895?
The IUPAC name of CID 158044895 (CID 158044895) is not available.
What is the SMILES notation for CID 158044895?
The canonical SMILES for CID 158044895 is Clc1ccc2c(Cl)cccc2n1.O[B]Oc1cc2c(Cl)cccc2nc1Cl.
What is the InChIKey of CID 158044895?
The InChIKey is KVOSJKXKUTXZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BCl2NO2.C9H5Cl2N/c11-6-2-1-3-7-5(6)4-8(15-10-14)9(12)13-7;10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-4,14H;1-5H.
What are the key properties of CID 158044895?
CID 158044895 has a molecular weight of 438.91 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158044895 is sourced from PubChem (CID 158044895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).