3-methylbenzenecarboselenoic Se-acid

C8H8OSe — CID 166513879

IUPAC3-methylbenzenecarboselenoic Se-acid
SMILESCc1cccc(C(=O)[SeH])c1
InChIInChI=1S/C8H8OSe/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKeyQQDFHUJSCFSCKL-UHFFFAOYSA-N
MW199.11 g/mol
LogP1.04
Rot. Bonds1

About 3-methylbenzenecarboselenoic Se-acid

3-methylbenzenecarboselenoic Se-acid (PubChem CID 166513879) has the molecular formula C8H8OSe and a molecular weight of 199.11 g/mol. Its IUPAC name is 3-methylbenzenecarboselenoic Se-acid.

Molecular Properties

Compound Name3-methylbenzenecarboselenoic Se-acid
PubChem CID166513879
Molecular FormulaC8H8OSe
Molecular Weight199.11 g/mol
Exact Mass199.97
IUPAC Name3-methylbenzenecarboselenoic Se-acid
SMILESCc1cccc(C(=O)[SeH])c1
InChIInChI=1S/C8H8OSe/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKeyQQDFHUJSCFSCKL-UHFFFAOYSA-N
XLogP1.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.11
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methylphenyl)methanone
CID 17848
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
1-diazo-1-(3-methylphenyl)propan-2-one
CID 125480722
3-methylbenzamide;2-methylpropane
CID 160767336
ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
(3-methylphenyl)-methylsulfinylmethanone
CID 87156160
3-methylbenzoic acid;nitrous acid
CID 175097452
1,2-bis(3-methylphenyl)ethene-1,2-dithiol
CID 76563900

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzenecarboselenoic Se-acid?
The IUPAC name of 3-methylbenzenecarboselenoic Se-acid (CID 166513879) is 3-methylbenzenecarboselenoic Se-acid.
What is the SMILES notation for 3-methylbenzenecarboselenoic Se-acid?
The canonical SMILES for 3-methylbenzenecarboselenoic Se-acid is Cc1cccc(C(=O)[SeH])c1.
What is the InChIKey of 3-methylbenzenecarboselenoic Se-acid?
The InChIKey is QQDFHUJSCFSCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OSe/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10).
What are the key properties of 3-methylbenzenecarboselenoic Se-acid?
3-methylbenzenecarboselenoic Se-acid has a molecular weight of 199.11 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzenecarboselenoic Se-acid is sourced from PubChem (CID 166513879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).