CID 172586501

C4H2BClN2O — CID 172586501

IUPAC—
SMILES[B]c1cnc(Cl)[nH]c1=O
InChIInChI=1S/C4H2BClN2O/c5-2-1-7-4(6)8-3(2)9/h1H,(H,7,8,9)
InChIKeyHUXGEBPYEMXDMJ-UHFFFAOYSA-N
MW140.34 g/mol
LogP-0.78
Rot. Bonds

About CID 172586501

CID 172586501 (PubChem CID 172586501) has the molecular formula C4H2BClN2O and a molecular weight of 140.34 g/mol.

Molecular Properties

Compound NameCID 172586501
PubChem CID172586501
Molecular FormulaC4H2BClN2O
Molecular Weight140.34 g/mol
Exact Mass139.99
IUPAC Name—
SMILES[B]c1cnc(Cl)[nH]c1=O
InChIInChI=1S/C4H2BClN2O/c5-2-1-7-4(6)8-3(2)9/h1H,(H,7,8,9)
InChIKeyHUXGEBPYEMXDMJ-UHFFFAOYSA-N
XLogP-0.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.34
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172586501?
The IUPAC name of CID 172586501 (CID 172586501) is not available.
What is the SMILES notation for CID 172586501?
The canonical SMILES for CID 172586501 is [B]c1cnc(Cl)[nH]c1=O.
What is the InChIKey of CID 172586501?
The InChIKey is HUXGEBPYEMXDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BClN2O/c5-2-1-7-4(6)8-3(2)9/h1H,(H,7,8,9).
What are the key properties of CID 172586501?
CID 172586501 has a molecular weight of 140.34 g/mol, XLogP of -0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172586501 is sourced from PubChem (CID 172586501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).