CID 89138255

C13H11BBrNO2 — CID 89138255

IUPAC—
SMILES[B]c1c(OCc2cccc(C)n2)ccc(Br)c1O
InChIInChI=1S/C13H11BBrNO2/c1-8-3-2-4-9(16-8)7-18-11-6-5-10(15)13(17)12(11)14/h2-6,17H,7H2,1H3
InChIKeyIJLISALCLUZZCT-UHFFFAOYSA-N
MW303.95 g/mol
LogP2.23
Rot. Bonds3

About CID 89138255

CID 89138255 (PubChem CID 89138255) has the molecular formula C13H11BBrNO2 and a molecular weight of 303.95 g/mol.

Molecular Properties

Compound NameCID 89138255
PubChem CID89138255
Molecular FormulaC13H11BBrNO2
Molecular Weight303.95 g/mol
Exact Mass303.01
IUPAC Name—
SMILES[B]c1c(OCc2cccc(C)n2)ccc(Br)c1O
InChIInChI=1S/C13H11BBrNO2/c1-8-3-2-4-9(16-8)7-18-11-6-5-10(15)13(17)12(11)14/h2-6,17H,7H2,1H3
InChIKeyIJLISALCLUZZCT-UHFFFAOYSA-N
XLogP2.23
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.95
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 89138255 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 89138255?
The IUPAC name of CID 89138255 (CID 89138255) is not available.
What is the SMILES notation for CID 89138255?
The canonical SMILES for CID 89138255 is [B]c1c(OCc2cccc(C)n2)ccc(Br)c1O.
What is the InChIKey of CID 89138255?
The InChIKey is IJLISALCLUZZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BBrNO2/c1-8-3-2-4-9(16-8)7-18-11-6-5-10(15)13(17)12(11)14/h2-6,17H,7H2,1H3.
What are the key properties of CID 89138255?
CID 89138255 has a molecular weight of 303.95 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89138255 is sourced from PubChem (CID 89138255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).