CID 89263327

C10H12BBrN — CID 89263327

IUPAC—
SMILESC[B]c1c(N)c(Br)cc2c1CCC2
InChIInChI=1S/C10H12BBrN/c1-11-9-7-4-2-3-6(7)5-8(12)10(9)13/h5H,2-4,13H2,1H3
InChIKeyARAYCDHMFOFOLM-UHFFFAOYSA-N
MW236.93 g/mol
LogP1.90
Rot. Bonds1

About CID 89263327

CID 89263327 (PubChem CID 89263327) has the molecular formula C10H12BBrN and a molecular weight of 236.93 g/mol.

Molecular Properties

Compound NameCID 89263327
PubChem CID89263327
Molecular FormulaC10H12BBrN
Molecular Weight236.93 g/mol
Exact Mass236.02
IUPAC Name—
SMILESC[B]c1c(N)c(Br)cc2c1CCC2
InChIInChI=1S/C10H12BBrN/c1-11-9-7-4-2-3-6(7)5-8(12)10(9)13/h5H,2-4,13H2,1H3
InChIKeyARAYCDHMFOFOLM-UHFFFAOYSA-N
XLogP1.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.93
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 89263327 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 89263327?
The IUPAC name of CID 89263327 (CID 89263327) is not available.
What is the SMILES notation for CID 89263327?
The canonical SMILES for CID 89263327 is C[B]c1c(N)c(Br)cc2c1CCC2.
What is the InChIKey of CID 89263327?
The InChIKey is ARAYCDHMFOFOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BBrN/c1-11-9-7-4-2-3-6(7)5-8(12)10(9)13/h5H,2-4,13H2,1H3.
What are the key properties of CID 89263327?
CID 89263327 has a molecular weight of 236.93 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89263327 is sourced from PubChem (CID 89263327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).