CID 174136477

C10H8BCl — CID 174136477

IUPAC—
SMILES[B]c1ccc(Cl)c2c1CCC=C2
InChIInChI=1S/C10H8BCl/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h2,4-6H,1,3H2
InChIKeyVNBFPERLMIEPAL-UHFFFAOYSA-N
MW174.44 g/mol
LogP2.09
Rot. Bonds

About CID 174136477

CID 174136477 (PubChem CID 174136477) has the molecular formula C10H8BCl and a molecular weight of 174.44 g/mol.

Molecular Properties

Compound NameCID 174136477
PubChem CID174136477
Molecular FormulaC10H8BCl
Molecular Weight174.44 g/mol
Exact Mass174.04
IUPAC Name—
SMILES[B]c1ccc(Cl)c2c1CCC=C2
InChIInChI=1S/C10H8BCl/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h2,4-6H,1,3H2
InChIKeyVNBFPERLMIEPAL-UHFFFAOYSA-N
XLogP2.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 174136477?
The IUPAC name of CID 174136477 (CID 174136477) is not available.
What is the SMILES notation for CID 174136477?
The canonical SMILES for CID 174136477 is [B]c1ccc(Cl)c2c1CCC=C2.
What is the InChIKey of CID 174136477?
The InChIKey is VNBFPERLMIEPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BCl/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h2,4-6H,1,3H2.
What are the key properties of CID 174136477?
CID 174136477 has a molecular weight of 174.44 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174136477 is sourced from PubChem (CID 174136477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).