CID 178010047

C9H4BCl2N — CID 178010047

IUPAC—
SMILES[B]c1ccc2c(Cl)nc(Cl)cc2c1
InChIInChI=1S/C9H4BCl2N/c10-6-1-2-7-5(3-6)4-8(11)13-9(7)12/h1-4H
InChIKeyNEBACXJZCJZPGG-UHFFFAOYSA-N
MW207.86 g/mol
LogP2.34
Rot. Bonds

About CID 178010047

CID 178010047 (PubChem CID 178010047) has the molecular formula C9H4BCl2N and a molecular weight of 207.86 g/mol.

Molecular Properties

Compound NameCID 178010047
PubChem CID178010047
Molecular FormulaC9H4BCl2N
Molecular Weight207.86 g/mol
Exact Mass206.98
IUPAC Name—
SMILES[B]c1ccc2c(Cl)nc(Cl)cc2c1
InChIInChI=1S/C9H4BCl2N/c10-6-1-2-7-5(3-6)4-8(11)13-9(7)12/h1-4H
InChIKeyNEBACXJZCJZPGG-UHFFFAOYSA-N
XLogP2.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.86
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178010047?
The IUPAC name of CID 178010047 (CID 178010047) is not available.
What is the SMILES notation for CID 178010047?
The canonical SMILES for CID 178010047 is [B]c1ccc2c(Cl)nc(Cl)cc2c1.
What is the InChIKey of CID 178010047?
The InChIKey is NEBACXJZCJZPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BCl2N/c10-6-1-2-7-5(3-6)4-8(11)13-9(7)12/h1-4H.
What are the key properties of CID 178010047?
CID 178010047 has a molecular weight of 207.86 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178010047 is sourced from PubChem (CID 178010047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).