CID 174134570

C12B6BrClO — CID 174134570

IUPAC—
SMILES[B]c1c([B])c(Br)c2c(oc3c([B])c(Cl)c([B])c([B])c32)c1[B]
InChIInChI=1S/C12B6BrClO/c13-3-1-2-9(19)5(15)4(14)7(17)12(2)21-11(1)8(18)10(20)6(3)16
InChIKeyJTCDYJCLBKEHKZ-UHFFFAOYSA-N
MW340.36 g/mol
LogP-2.24
Rot. Bonds

About CID 174134570

CID 174134570 (PubChem CID 174134570) has the molecular formula C12B6BrClO and a molecular weight of 340.36 g/mol.

Molecular Properties

Compound NameCID 174134570
PubChem CID174134570
Molecular FormulaC12B6BrClO
Molecular Weight340.36 g/mol
Exact Mass339.94
IUPAC Name—
SMILES[B]c1c([B])c(Br)c2c(oc3c([B])c(Cl)c([B])c([B])c32)c1[B]
InChIInChI=1S/C12B6BrClO/c13-3-1-2-9(19)5(15)4(14)7(17)12(2)21-11(1)8(18)10(20)6(3)16
InChIKeyJTCDYJCLBKEHKZ-UHFFFAOYSA-N
XLogP-2.24
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 174134570 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 174134570?
The IUPAC name of CID 174134570 (CID 174134570) is not available.
What is the SMILES notation for CID 174134570?
The canonical SMILES for CID 174134570 is [B]c1c([B])c(Br)c2c(oc3c([B])c(Cl)c([B])c([B])c32)c1[B].
What is the InChIKey of CID 174134570?
The InChIKey is JTCDYJCLBKEHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12B6BrClO/c13-3-1-2-9(19)5(15)4(14)7(17)12(2)21-11(1)8(18)10(20)6(3)16.
What are the key properties of CID 174134570?
CID 174134570 has a molecular weight of 340.36 g/mol, XLogP of -2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174134570 is sourced from PubChem (CID 174134570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).