CID 139211744

C12H12BrO3Se — CID 139211744

IUPAC—
SMILESCC1OC(=O)C(C(O)c2ccc(Br)cc2)C1[Se]
InChIInChI=1S/C12H12BrO3Se/c1-6-11(17)9(12(15)16-6)10(14)7-2-4-8(13)5-3-7/h2-6,9-11,14H,1H3
InChIKeyWVEILRBDAOTBMI-UHFFFAOYSA-N
MW363.09 g/mol
LogP2.00
Rot. Bonds2

About CID 139211744

CID 139211744 (PubChem CID 139211744) has the molecular formula C12H12BrO3Se and a molecular weight of 363.09 g/mol.

Molecular Properties

Compound NameCID 139211744
PubChem CID139211744
Molecular FormulaC12H12BrO3Se
Molecular Weight363.09 g/mol
Exact Mass362.91
IUPAC Name—
SMILESCC1OC(=O)C(C(O)c2ccc(Br)cc2)C1[Se]
InChIInChI=1S/C12H12BrO3Se/c1-6-11(17)9(12(15)16-6)10(14)7-2-4-8(13)5-3-7/h2-6,9-11,14H,1H3
InChIKeyWVEILRBDAOTBMI-UHFFFAOYSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 139211744?
The IUPAC name of CID 139211744 (CID 139211744) is not available.
What is the SMILES notation for CID 139211744?
The canonical SMILES for CID 139211744 is CC1OC(=O)C(C(O)c2ccc(Br)cc2)C1[Se].
What is the InChIKey of CID 139211744?
The InChIKey is WVEILRBDAOTBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrO3Se/c1-6-11(17)9(12(15)16-6)10(14)7-2-4-8(13)5-3-7/h2-6,9-11,14H,1H3.
What are the key properties of CID 139211744?
CID 139211744 has a molecular weight of 363.09 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139211744 is sourced from PubChem (CID 139211744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).