CID 59355519

C12H8BrN — CID 59355519

IUPAC—
SMILES[CH]c1cc2nc(Br)ccc2c(C)c1[CH]
InChIInChI=1S/C12H8BrN/c1-7-6-11-10(9(3)8(7)2)4-5-12(13)14-11/h1-2,4-6H,3H3
InChIKeyYKBOFXGMHUUNFM-UHFFFAOYSA-N
MW246.11 g/mol
LogP3.42
Rot. Bonds

About CID 59355519

CID 59355519 (PubChem CID 59355519) has the molecular formula C12H8BrN and a molecular weight of 246.11 g/mol.

Molecular Properties

Compound NameCID 59355519
PubChem CID59355519
Molecular FormulaC12H8BrN
Molecular Weight246.11 g/mol
Exact Mass244.98
IUPAC Name—
SMILES[CH]c1cc2nc(Br)ccc2c(C)c1[CH]
InChIInChI=1S/C12H8BrN/c1-7-6-11-10(9(3)8(7)2)4-5-12(13)14-11/h1-2,4-6H,3H3
InChIKeyYKBOFXGMHUUNFM-UHFFFAOYSA-N
XLogP3.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 59355519 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 59355519?
The IUPAC name of CID 59355519 (CID 59355519) is not available.
What is the SMILES notation for CID 59355519?
The canonical SMILES for CID 59355519 is [CH]c1cc2nc(Br)ccc2c(C)c1[CH].
What is the InChIKey of CID 59355519?
The InChIKey is YKBOFXGMHUUNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN/c1-7-6-11-10(9(3)8(7)2)4-5-12(13)14-11/h1-2,4-6H,3H3.
What are the key properties of CID 59355519?
CID 59355519 has a molecular weight of 246.11 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59355519 is sourced from PubChem (CID 59355519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).