CID 164681430

C8H4BBr — CID 164681430

IUPAC—
SMILES[B]C#Cc1ccc(Br)cc1
InChIInChI=1S/C8H4BBr/c9-6-5-7-1-3-8(10)4-2-7/h1-4H
InChIKeyBTAMKCMAGNKRDV-UHFFFAOYSA-N
MW190.84 g/mol
LogP1.93
Rot. Bonds

About CID 164681430

CID 164681430 (PubChem CID 164681430) has the molecular formula C8H4BBr and a molecular weight of 190.84 g/mol.

Molecular Properties

Compound NameCID 164681430
PubChem CID164681430
Molecular FormulaC8H4BBr
Molecular Weight190.84 g/mol
Exact Mass189.96
IUPAC Name—
SMILES[B]C#Cc1ccc(Br)cc1
InChIInChI=1S/C8H4BBr/c9-6-5-7-1-3-8(10)4-2-7/h1-4H
InChIKeyBTAMKCMAGNKRDV-UHFFFAOYSA-N
XLogP1.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.84
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164681430?
The IUPAC name of CID 164681430 (CID 164681430) is not available.
What is the SMILES notation for CID 164681430?
The canonical SMILES for CID 164681430 is [B]C#Cc1ccc(Br)cc1.
What is the InChIKey of CID 164681430?
The InChIKey is BTAMKCMAGNKRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BBr/c9-6-5-7-1-3-8(10)4-2-7/h1-4H.
What are the key properties of CID 164681430?
CID 164681430 has a molecular weight of 190.84 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164681430 is sourced from PubChem (CID 164681430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).