CID 166111126

C10H13BCl — CID 166111126

IUPAC—
SMILES[B]=C(C)C(=C)/C(C)=C\C=C(/C)Cl
InChIInChI=1S/C10H13BCl/c1-7(5-6-8(2)12)9(3)10(4)11/h5-6H,3H2,1-2,4H3/b7-5-,8-6+
InChIKeyXXXIKNWERCHWAF-CGXWXWIYSA-N
MW179.48 g/mol
LogP2.99
Rot. Bonds3

About CID 166111126

CID 166111126 (PubChem CID 166111126) has the molecular formula C10H13BCl and a molecular weight of 179.48 g/mol.

Molecular Properties

Compound NameCID 166111126
PubChem CID166111126
Molecular FormulaC10H13BCl
Molecular Weight179.48 g/mol
Exact Mass179.08
IUPAC Name—
SMILES[B]=C(C)C(=C)/C(C)=C\C=C(/C)Cl
InChIInChI=1S/C10H13BCl/c1-7(5-6-8(2)12)9(3)10(4)11/h5-6H,3H2,1-2,4H3/b7-5-,8-6+
InChIKeyXXXIKNWERCHWAF-CGXWXWIYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166111126?
The IUPAC name of CID 166111126 (CID 166111126) is not available.
What is the SMILES notation for CID 166111126?
The canonical SMILES for CID 166111126 is [B]=C(C)C(=C)/C(C)=C\C=C(/C)Cl.
What is the InChIKey of CID 166111126?
The InChIKey is XXXIKNWERCHWAF-CGXWXWIYSA-N. The full InChI is InChI=1S/C10H13BCl/c1-7(5-6-8(2)12)9(3)10(4)11/h5-6H,3H2,1-2,4H3/b7-5-,8-6+.
What are the key properties of CID 166111126?
CID 166111126 has a molecular weight of 179.48 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166111126 is sourced from PubChem (CID 166111126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).