CID 131861804

C8H7O2Se — CID 131861804

IUPAC—
SMILESCOC(=O)c1ccc([Se])cc1
InChIInChI=1S/C8H7O2Se/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5H,1H3
InChIKeyQTJCDWYMDRYIAP-UHFFFAOYSA-N
MW214.10 g/mol
LogP0.27
Rot. Bonds1

About CID 131861804

CID 131861804 (PubChem CID 131861804) has the molecular formula C8H7O2Se and a molecular weight of 214.10 g/mol.

Molecular Properties

Compound NameCID 131861804
PubChem CID131861804
Molecular FormulaC8H7O2Se
Molecular Weight214.10 g/mol
Exact Mass214.96
IUPAC Name—
SMILESCOC(=O)c1ccc([Se])cc1
InChIInChI=1S/C8H7O2Se/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5H,1H3
InChIKeyQTJCDWYMDRYIAP-UHFFFAOYSA-N
XLogP0.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.10
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;urea
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methyl 4-methylbenzoate
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methyl 4-methylbenzoate
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dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
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4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
sodium 4-methoxycarbonylbenzenethiolate
CID 102377874
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-sulfanylbenzoate;hydrochloride
CID 162200366
CID 159177716
CID 159177716

Frequently Asked Questions

What is the IUPAC name of CID 131861804?
The IUPAC name of CID 131861804 (CID 131861804) is not available.
What is the SMILES notation for CID 131861804?
The canonical SMILES for CID 131861804 is COC(=O)c1ccc([Se])cc1.
What is the InChIKey of CID 131861804?
The InChIKey is QTJCDWYMDRYIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7O2Se/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5H,1H3.
What are the key properties of CID 131861804?
CID 131861804 has a molecular weight of 214.10 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131861804 is sourced from PubChem (CID 131861804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).