CID 174477587

C7H12BCl2 — CID 174477587

IUPAC—
SMILESClC(Cl)[B]C1CCCCC1
InChIInChI=1S/C7H12BCl2/c9-7(10)8-6-4-2-1-3-5-6/h6-7H,1-5H2
InChIKeyQXLVYJBXJOQWLV-UHFFFAOYSA-N
MW177.89 g/mol
LogP3.20
Rot. Bonds2

About CID 174477587

CID 174477587 (PubChem CID 174477587) has the molecular formula C7H12BCl2 and a molecular weight of 177.89 g/mol.

Molecular Properties

Compound NameCID 174477587
PubChem CID174477587
Molecular FormulaC7H12BCl2
Molecular Weight177.89 g/mol
Exact Mass177.04
IUPAC Name—
SMILESClC(Cl)[B]C1CCCCC1
InChIInChI=1S/C7H12BCl2/c9-7(10)8-6-4-2-1-3-5-6/h6-7H,1-5H2
InChIKeyQXLVYJBXJOQWLV-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.89
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174477587?
The IUPAC name of CID 174477587 (CID 174477587) is not available.
What is the SMILES notation for CID 174477587?
The canonical SMILES for CID 174477587 is ClC(Cl)[B]C1CCCCC1.
What is the InChIKey of CID 174477587?
The InChIKey is QXLVYJBXJOQWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BCl2/c9-7(10)8-6-4-2-1-3-5-6/h6-7H,1-5H2.
What are the key properties of CID 174477587?
CID 174477587 has a molecular weight of 177.89 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174477587 is sourced from PubChem (CID 174477587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).