CID 139211738

C12H13O3Se — CID 139211738

IUPAC—
SMILESCOc1ccc(C2OC(=O)C(C)C2[Se])cc1
InChIInChI=1S/C12H13O3Se/c1-7-11(16)10(15-12(7)13)8-3-5-9(14-2)6-4-8/h3-7,10-11H,1-2H3
InChIKeyLMPPNIWLVYHHGT-UHFFFAOYSA-N
MW284.19 g/mol
LogP1.89
Rot. Bonds2

About CID 139211738

CID 139211738 (PubChem CID 139211738) has the molecular formula C12H13O3Se and a molecular weight of 284.19 g/mol.

Molecular Properties

Compound NameCID 139211738
PubChem CID139211738
Molecular FormulaC12H13O3Se
Molecular Weight284.19 g/mol
Exact Mass285.00
IUPAC Name—
SMILESCOc1ccc(C2OC(=O)C(C)C2[Se])cc1
InChIInChI=1S/C12H13O3Se/c1-7-11(16)10(15-12(7)13)8-3-5-9(14-2)6-4-8/h3-7,10-11H,1-2H3
InChIKeyLMPPNIWLVYHHGT-UHFFFAOYSA-N
XLogP1.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 51.89
H-Bond Donors ≤ 50
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 139211738?
The IUPAC name of CID 139211738 (CID 139211738) is not available.
What is the SMILES notation for CID 139211738?
The canonical SMILES for CID 139211738 is COc1ccc(C2OC(=O)C(C)C2[Se])cc1.
What is the InChIKey of CID 139211738?
The InChIKey is LMPPNIWLVYHHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13O3Se/c1-7-11(16)10(15-12(7)13)8-3-5-9(14-2)6-4-8/h3-7,10-11H,1-2H3.
What are the key properties of CID 139211738?
CID 139211738 has a molecular weight of 284.19 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139211738 is sourced from PubChem (CID 139211738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).