CID 88738061

C12H12BCl2N — CID 88738061

IUPAC—
SMILESCl.Cl.[B]N(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10BN.2ClH/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;/h1-10H;2*1H
InChIKeyKYYKXZQPTSFWLY-UHFFFAOYSA-N
MW251.95 g/mol
LogP3.75
Rot. Bonds2

About CID 88738061

CID 88738061 (PubChem CID 88738061) has the molecular formula C12H12BCl2N and a molecular weight of 251.95 g/mol.

Molecular Properties

Compound NameCID 88738061
PubChem CID88738061
Molecular FormulaC12H12BCl2N
Molecular Weight251.95 g/mol
Exact Mass251.04
IUPAC Name—
SMILESCl.Cl.[B]N(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10BN.2ClH/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;/h1-10H;2*1H
InChIKeyKYYKXZQPTSFWLY-UHFFFAOYSA-N
XLogP3.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.95
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 88738061?
The IUPAC name of CID 88738061 (CID 88738061) is not available.
What is the SMILES notation for CID 88738061?
The canonical SMILES for CID 88738061 is Cl.Cl.[B]N(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 88738061?
The InChIKey is KYYKXZQPTSFWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BN.2ClH/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;/h1-10H;2*1H.
What are the key properties of CID 88738061?
CID 88738061 has a molecular weight of 251.95 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88738061 is sourced from PubChem (CID 88738061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).