CID 177016278

C9H7BCl2 — CID 177016278

IUPAC—
SMILES[B]c1ccc(C2CC2(Cl)Cl)cc1
InChIInChI=1S/C9H7BCl2/c10-7-3-1-6(2-4-7)8-5-9(8,11)12/h1-4,8H,5H2
InChIKeyJKCHKRUNDANBLZ-UHFFFAOYSA-N
MW196.87 g/mol
LogP2.14
Rot. Bonds1

About CID 177016278

CID 177016278 (PubChem CID 177016278) has the molecular formula C9H7BCl2 and a molecular weight of 196.87 g/mol.

Molecular Properties

Compound NameCID 177016278
PubChem CID177016278
Molecular FormulaC9H7BCl2
Molecular Weight196.87 g/mol
Exact Mass196.00
IUPAC Name—
SMILES[B]c1ccc(C2CC2(Cl)Cl)cc1
InChIInChI=1S/C9H7BCl2/c10-7-3-1-6(2-4-7)8-5-9(8,11)12/h1-4,8H,5H2
InChIKeyJKCHKRUNDANBLZ-UHFFFAOYSA-N
XLogP2.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.87
LogP ≤ 52.14
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 177016278?
The IUPAC name of CID 177016278 (CID 177016278) is not available.
What is the SMILES notation for CID 177016278?
The canonical SMILES for CID 177016278 is [B]c1ccc(C2CC2(Cl)Cl)cc1.
What is the InChIKey of CID 177016278?
The InChIKey is JKCHKRUNDANBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BCl2/c10-7-3-1-6(2-4-7)8-5-9(8,11)12/h1-4,8H,5H2.
What are the key properties of CID 177016278?
CID 177016278 has a molecular weight of 196.87 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177016278 is sourced from PubChem (CID 177016278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).