CID 171527352

C5H3BClNO — CID 171527352

IUPAC—
SMILES[B]c1cnc(Cl)c(O)c1
InChIInChI=1S/C5H3BClNO/c6-3-1-4(9)5(7)8-2-3/h1-2,9H
InChIKeyDNNSZZNFFLUWCD-UHFFFAOYSA-N
MW139.35 g/mol
LogP0.23
Rot. Bonds

About CID 171527352

CID 171527352 (PubChem CID 171527352) has the molecular formula C5H3BClNO and a molecular weight of 139.35 g/mol.

Molecular Properties

Compound NameCID 171527352
PubChem CID171527352
Molecular FormulaC5H3BClNO
Molecular Weight139.35 g/mol
Exact Mass139.00
IUPAC Name—
SMILES[B]c1cnc(Cl)c(O)c1
InChIInChI=1S/C5H3BClNO/c6-3-1-4(9)5(7)8-2-3/h1-2,9H
InChIKeyDNNSZZNFFLUWCD-UHFFFAOYSA-N
XLogP0.23
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.35
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 171527352?
The IUPAC name of CID 171527352 (CID 171527352) is not available.
What is the SMILES notation for CID 171527352?
The canonical SMILES for CID 171527352 is [B]c1cnc(Cl)c(O)c1.
What is the InChIKey of CID 171527352?
The InChIKey is DNNSZZNFFLUWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BClNO/c6-3-1-4(9)5(7)8-2-3/h1-2,9H.
What are the key properties of CID 171527352?
CID 171527352 has a molecular weight of 139.35 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171527352 is sourced from PubChem (CID 171527352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).