CID 171820126

C9H10BBrO — CID 171820126

IUPAC—
SMILES[B]c1cc(C)c(Br)c(C)c1OC
InChIInChI=1S/C9H10BBrO/c1-5-4-7(10)9(12-3)6(2)8(5)11/h4H,1-3H3
InChIKeyYTQANBNSBLOOCQ-UHFFFAOYSA-N
MW224.89 g/mol
LogP1.87
Rot. Bonds1

About CID 171820126

CID 171820126 (PubChem CID 171820126) has the molecular formula C9H10BBrO and a molecular weight of 224.89 g/mol.

Molecular Properties

Compound NameCID 171820126
PubChem CID171820126
Molecular FormulaC9H10BBrO
Molecular Weight224.89 g/mol
Exact Mass224.00
IUPAC Name—
SMILES[B]c1cc(C)c(Br)c(C)c1OC
InChIInChI=1S/C9H10BBrO/c1-5-4-7(10)9(12-3)6(2)8(5)11/h4H,1-3H3
InChIKeyYTQANBNSBLOOCQ-UHFFFAOYSA-N
XLogP1.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.89
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171820126?
The IUPAC name of CID 171820126 (CID 171820126) is not available.
What is the SMILES notation for CID 171820126?
The canonical SMILES for CID 171820126 is [B]c1cc(C)c(Br)c(C)c1OC.
What is the InChIKey of CID 171820126?
The InChIKey is YTQANBNSBLOOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BBrO/c1-5-4-7(10)9(12-3)6(2)8(5)11/h4H,1-3H3.
What are the key properties of CID 171820126?
CID 171820126 has a molecular weight of 224.89 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171820126 is sourced from PubChem (CID 171820126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).