CID 87112916

C8H8BClN2 — CID 87112916

IUPAC—
SMILES[B]/C(=C/C)N1N=C(Cl)C=CC1=C
InChIInChI=1S/C8H8BClN2/c1-3-7(9)12-6(2)4-5-8(10)11-12/h3-5H,2H2,1H3/b7-3-
InChIKeyZFPSCZOXGOXSOV-CLTKARDFSA-N
MW178.43 g/mol
LogP1.95
Rot. Bonds1

About CID 87112916

CID 87112916 (PubChem CID 87112916) has the molecular formula C8H8BClN2 and a molecular weight of 178.43 g/mol.

Molecular Properties

Compound NameCID 87112916
PubChem CID87112916
Molecular FormulaC8H8BClN2
Molecular Weight178.43 g/mol
Exact Mass178.05
IUPAC Name—
SMILES[B]/C(=C/C)N1N=C(Cl)C=CC1=C
InChIInChI=1S/C8H8BClN2/c1-3-7(9)12-6(2)4-5-8(10)11-12/h3-5H,2H2,1H3/b7-3-
InChIKeyZFPSCZOXGOXSOV-CLTKARDFSA-N
XLogP1.95
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
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 87112916?
The IUPAC name of CID 87112916 (CID 87112916) is not available.
What is the SMILES notation for CID 87112916?
The canonical SMILES for CID 87112916 is [B]/C(=C/C)N1N=C(Cl)C=CC1=C.
What is the InChIKey of CID 87112916?
The InChIKey is ZFPSCZOXGOXSOV-CLTKARDFSA-N. The full InChI is InChI=1S/C8H8BClN2/c1-3-7(9)12-6(2)4-5-8(10)11-12/h3-5H,2H2,1H3/b7-3-.
What are the key properties of CID 87112916?
CID 87112916 has a molecular weight of 178.43 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87112916 is sourced from PubChem (CID 87112916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).