CID 163252822

C8H7BClN2O — CID 163252822

IUPAC—
SMILESCn1c([B]O)cc2cc(Cl)ncc21
InChIInChI=1S/C8H7BClN2O/c1-12-6-4-11-8(10)3-5(6)2-7(12)9-13/h2-4,13H,1H3
InChIKeyQWABCPLKVIFQGB-UHFFFAOYSA-N
MW193.42 g/mol
LogP0.46
Rot. Bonds1

About CID 163252822

CID 163252822 (PubChem CID 163252822) has the molecular formula C8H7BClN2O and a molecular weight of 193.42 g/mol.

Molecular Properties

Compound NameCID 163252822
PubChem CID163252822
Molecular FormulaC8H7BClN2O
Molecular Weight193.42 g/mol
Exact Mass193.03
IUPAC Name—
SMILESCn1c([B]O)cc2cc(Cl)ncc21
InChIInChI=1S/C8H7BClN2O/c1-12-6-4-11-8(10)3-5(6)2-7(12)9-13/h2-4,13H,1H3
InChIKeyQWABCPLKVIFQGB-UHFFFAOYSA-N
XLogP0.46
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.42
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 163252822?
The IUPAC name of CID 163252822 (CID 163252822) is not available.
What is the SMILES notation for CID 163252822?
The canonical SMILES for CID 163252822 is Cn1c([B]O)cc2cc(Cl)ncc21.
What is the InChIKey of CID 163252822?
The InChIKey is QWABCPLKVIFQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BClN2O/c1-12-6-4-11-8(10)3-5(6)2-7(12)9-13/h2-4,13H,1H3.
What are the key properties of CID 163252822?
CID 163252822 has a molecular weight of 193.42 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163252822 is sourced from PubChem (CID 163252822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).