CID 158856249

C26H28BrClN2OS — CID 158856249

IUPAC—
SMILESBrc1ccccc1.C1CCOC1.Clc1ccccn1.[2H]S.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C11H9N.C6H5Br.C5H4ClN.C4H8O.H2S/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;7-6-4-2-1-3-5-6;6-5-3-1-2-4-7-5;1-2-4-5-3-1;/h1-9H;1-5H;1-4H;1-4H2;1H2/i/hD
InChIKeyJABXPMQAKWXJGE-DYCDLGHISA-N
MW532.95 g/mol
LogP7.84
Rot. Bonds1

About CID 158856249

CID 158856249 (PubChem CID 158856249) has the molecular formula C26H28BrClN2OS and a molecular weight of 532.95 g/mol.

Molecular Properties

Compound NameCID 158856249
PubChem CID158856249
Molecular FormulaC26H28BrClN2OS
Molecular Weight532.95 g/mol
Exact Mass531.09
IUPAC Name—
SMILESBrc1ccccc1.C1CCOC1.Clc1ccccn1.[2H]S.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C11H9N.C6H5Br.C5H4ClN.C4H8O.H2S/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;7-6-4-2-1-3-5-6;6-5-3-1-2-4-7-5;1-2-4-5-3-1;/h1-9H;1-5H;1-4H;1-4H2;1H2/i/hD
InChIKeyJABXPMQAKWXJGE-DYCDLGHISA-N
XLogP7.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158856249?
The IUPAC name of CID 158856249 (CID 158856249) is not available.
What is the SMILES notation for CID 158856249?
The canonical SMILES for CID 158856249 is Brc1ccccc1.C1CCOC1.Clc1ccccn1.[2H]S.c1ccc(-c2ccccn2)cc1.
What is the InChIKey of CID 158856249?
The InChIKey is JABXPMQAKWXJGE-DYCDLGHISA-N. The full InChI is InChI=1S/C11H9N.C6H5Br.C5H4ClN.C4H8O.H2S/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;7-6-4-2-1-3-5-6;6-5-3-1-2-4-7-5;1-2-4-5-3-1;/h1-9H;1-5H;1-4H;1-4H2;1H2/i/hD.
What are the key properties of CID 158856249?
CID 158856249 has a molecular weight of 532.95 g/mol, XLogP of 7.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158856249 is sourced from PubChem (CID 158856249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).