Se-(cyanomethyl) 4-methylbenzenecarboselenoate

C10H9NOSe — CID 150515491

IUPACSe-(cyanomethyl) 4-methylbenzenecarboselenoate
SMILESCc1ccc(C(=O)[Se]CC#N)cc1
InChIInChI=1S/C10H9NOSe/c1-8-2-4-9(5-3-8)10(12)13-7-6-11/h2-5H,7H2,1H3
InChIKeyIASPOMUNCPZFCI-UHFFFAOYSA-N
MW238.15 g/mol
LogP1.78
Rot. Bonds3

About Se-(cyanomethyl) 4-methylbenzenecarboselenoate

Se-(cyanomethyl) 4-methylbenzenecarboselenoate (PubChem CID 150515491) has the molecular formula C10H9NOSe and a molecular weight of 238.15 g/mol. Its IUPAC name is Se-(cyanomethyl) 4-methylbenzenecarboselenoate.

Molecular Properties

Compound NameSe-(cyanomethyl) 4-methylbenzenecarboselenoate
PubChem CID150515491
Molecular FormulaC10H9NOSe
Molecular Weight238.15 g/mol
Exact Mass238.98
IUPAC NameSe-(cyanomethyl) 4-methylbenzenecarboselenoate
SMILESCc1ccc(C(=O)[Se]CC#N)cc1
InChIInChI=1S/C10H9NOSe/c1-8-2-4-9(5-3-8)10(12)13-7-6-11/h2-5H,7H2,1H3
InChIKeyIASPOMUNCPZFCI-UHFFFAOYSA-N
XLogP1.78
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.15
LogP ≤ 51.78
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

acetonitrile;4-methylbenzoic acid
CID 174694292
4-(4-methylbenzoyl)heptanedinitrile
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S-(2-cyanoethyl) 4-methylbenzenecarbothioate
CID 146534454
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
mercury(2+);bis(4-methylbenzoate)
CID 22604467
azanium 4-methylbenzoate
CID 67114247
3-hydroxy-1-(4-methylphenyl)propane-1,2-dione
CID 126455188
(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
CID 15563567
2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile
CID 102048810
N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide
CID 54880736
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579

Frequently Asked Questions

What is the IUPAC name of Se-(cyanomethyl) 4-methylbenzenecarboselenoate?
The IUPAC name of Se-(cyanomethyl) 4-methylbenzenecarboselenoate (CID 150515491) is Se-(cyanomethyl) 4-methylbenzenecarboselenoate.
What is the SMILES notation for Se-(cyanomethyl) 4-methylbenzenecarboselenoate?
The canonical SMILES for Se-(cyanomethyl) 4-methylbenzenecarboselenoate is Cc1ccc(C(=O)[Se]CC#N)cc1.
What is the InChIKey of Se-(cyanomethyl) 4-methylbenzenecarboselenoate?
The InChIKey is IASPOMUNCPZFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOSe/c1-8-2-4-9(5-3-8)10(12)13-7-6-11/h2-5H,7H2,1H3.
What are the key properties of Se-(cyanomethyl) 4-methylbenzenecarboselenoate?
Se-(cyanomethyl) 4-methylbenzenecarboselenoate has a molecular weight of 238.15 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Se-(cyanomethyl) 4-methylbenzenecarboselenoate is sourced from PubChem (CID 150515491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).