CID 175440029

C6H8BClN2 — CID 175440029

IUPAC—
SMILESNc1ccccc1N.[B]Cl
InChIInChI=1S/C6H8N2.BCl/c7-5-3-1-2-4-6(5)8;1-2/h1-4H,7-8H2;
InChIKeyWZLPOADEIJAYPF-UHFFFAOYSA-N
MW154.41 g/mol
LogP1.16
Rot. Bonds

About CID 175440029

CID 175440029 (PubChem CID 175440029) has the molecular formula C6H8BClN2 and a molecular weight of 154.41 g/mol.

Molecular Properties

Compound NameCID 175440029
PubChem CID175440029
Molecular FormulaC6H8BClN2
Molecular Weight154.41 g/mol
Exact Mass154.05
IUPAC Name—
SMILESNc1ccccc1N.[B]Cl
InChIInChI=1S/C6H8N2.BCl/c7-5-3-1-2-4-6(5)8;1-2/h1-4H,7-8H2;
InChIKeyWZLPOADEIJAYPF-UHFFFAOYSA-N
XLogP1.16
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.41
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175440029?
The IUPAC name of CID 175440029 (CID 175440029) is not available.
What is the SMILES notation for CID 175440029?
The canonical SMILES for CID 175440029 is Nc1ccccc1N.[B]Cl.
What is the InChIKey of CID 175440029?
The InChIKey is WZLPOADEIJAYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.BCl/c7-5-3-1-2-4-6(5)8;1-2/h1-4H,7-8H2;.
What are the key properties of CID 175440029?
CID 175440029 has a molecular weight of 154.41 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175440029 is sourced from PubChem (CID 175440029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).