CID 164861717

C6H4B2ClN — CID 164861717

IUPAC—
SMILES[B]C([B])(Cl)c1cccnc1
InChIInChI=1S/C6H4B2ClN/c7-6(8,9)5-2-1-3-10-4-5/h1-4H
InChIKeyOPYGDAPLPDFVGS-UHFFFAOYSA-N
MW147.18 g/mol
LogP0.77
Rot. Bonds1

About CID 164861717

CID 164861717 (PubChem CID 164861717) has the molecular formula C6H4B2ClN and a molecular weight of 147.18 g/mol.

Molecular Properties

Compound NameCID 164861717
PubChem CID164861717
Molecular FormulaC6H4B2ClN
Molecular Weight147.18 g/mol
Exact Mass147.02
IUPAC Name—
SMILES[B]C([B])(Cl)c1cccnc1
InChIInChI=1S/C6H4B2ClN/c7-6(8,9)5-2-1-3-10-4-5/h1-4H
InChIKeyOPYGDAPLPDFVGS-UHFFFAOYSA-N
XLogP0.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,4-dimethyl-4-pyridin-3-ylpentan-2-ol
CID 145044151
2,2,4-trimethyl-4-pyridin-3-ylpentan-1-amine
CID 146668087
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CID 158198593
2-methyl-2-pyridin-3-ylpropane-1,3-diol
CID 130130273
3-[2-(disulfanyl)propan-2-yl]pyridine
CID 152951842
N-(chloromethyl)-2-methyl-2-pyridin-3-ylpropan-1-amine
CID 115263711
3-(2-cyclohexylpropan-2-yl)pyridine
CID 91076672
dicyclohexyl(pyridin-3-yl)methanol
CID 70631118

Frequently Asked Questions

What is the IUPAC name of CID 164861717?
The IUPAC name of CID 164861717 (CID 164861717) is not available.
What is the SMILES notation for CID 164861717?
The canonical SMILES for CID 164861717 is [B]C([B])(Cl)c1cccnc1.
What is the InChIKey of CID 164861717?
The InChIKey is OPYGDAPLPDFVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4B2ClN/c7-6(8,9)5-2-1-3-10-4-5/h1-4H.
What are the key properties of CID 164861717?
CID 164861717 has a molecular weight of 147.18 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164861717 is sourced from PubChem (CID 164861717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).