CID 171810841

C11H10BCl — CID 171810841

IUPAC—
SMILES[B]c1ccc(CC(=C)Cl)cc1C=C
InChIInChI=1S/C11H10BCl/c1-3-10-7-9(6-8(2)13)4-5-11(10)12/h3-5,7H,1-2,6H2
InChIKeyPCUGQPWXYAFGKT-UHFFFAOYSA-N
MW188.47 g/mol
LogP2.42
Rot. Bonds3

About CID 171810841

CID 171810841 (PubChem CID 171810841) has the molecular formula C11H10BCl and a molecular weight of 188.47 g/mol.

Molecular Properties

Compound NameCID 171810841
PubChem CID171810841
Molecular FormulaC11H10BCl
Molecular Weight188.47 g/mol
Exact Mass188.06
IUPAC Name—
SMILES[B]c1ccc(CC(=C)Cl)cc1C=C
InChIInChI=1S/C11H10BCl/c1-3-10-7-9(6-8(2)13)4-5-11(10)12/h3-5,7H,1-2,6H2
InChIKeyPCUGQPWXYAFGKT-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.47
LogP ≤ 52.42
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 171810841?
The IUPAC name of CID 171810841 (CID 171810841) is not available.
What is the SMILES notation for CID 171810841?
The canonical SMILES for CID 171810841 is [B]c1ccc(CC(=C)Cl)cc1C=C.
What is the InChIKey of CID 171810841?
The InChIKey is PCUGQPWXYAFGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BCl/c1-3-10-7-9(6-8(2)13)4-5-11(10)12/h3-5,7H,1-2,6H2.
What are the key properties of CID 171810841?
CID 171810841 has a molecular weight of 188.47 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171810841 is sourced from PubChem (CID 171810841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).