CID 173412563

C5H7BClN — CID 173412563

IUPAC—
SMILESCl.[BH].c1ccncc1
InChIInChI=1S/C5H5N.BH.ClH/c1-2-4-6-5-3-1;;/h1-5H;2*1H
InChIKeyXDQTWKARUMOHAG-UHFFFAOYSA-N
MW127.38 g/mol
LogP0.85
Rot. Bonds

About CID 173412563

CID 173412563 (PubChem CID 173412563) has the molecular formula C5H7BClN and a molecular weight of 127.38 g/mol.

Molecular Properties

Compound NameCID 173412563
PubChem CID173412563
Molecular FormulaC5H7BClN
Molecular Weight127.38 g/mol
Exact Mass127.04
IUPAC Name—
SMILESCl.[BH].c1ccncc1
InChIInChI=1S/C5H5N.BH.ClH/c1-2-4-6-5-3-1;;/h1-5H;2*1H
InChIKeyXDQTWKARUMOHAG-UHFFFAOYSA-N
XLogP0.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.38
LogP ≤ 50.85
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 173412563?
The IUPAC name of CID 173412563 (CID 173412563) is not available.
What is the SMILES notation for CID 173412563?
The canonical SMILES for CID 173412563 is Cl.[BH].c1ccncc1.
What is the InChIKey of CID 173412563?
The InChIKey is XDQTWKARUMOHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.BH.ClH/c1-2-4-6-5-3-1;;/h1-5H;2*1H.
What are the key properties of CID 173412563?
CID 173412563 has a molecular weight of 127.38 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173412563 is sourced from PubChem (CID 173412563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).