methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate

C15H11NO3Se — CID 10496766

IUPACmethyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C15H11NO3Se/c1-19-15(18)10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)20-16/h2-9H,1H3
InChIKeyOJKAFOVWEVEQIT-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.83
Rot. Bonds2

About methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate

methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate (PubChem CID 10496766) has the molecular formula C15H11NO3Se and a molecular weight of 332.22 g/mol. Its IUPAC name is methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate
PubChem CID10496766
Molecular FormulaC15H11NO3Se
Molecular Weight332.22 g/mol
Exact Mass332.99
IUPAC Namemethyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C15H11NO3Se/c1-19-15(18)10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)20-16/h2-9H,1H3
InChIKeyOJKAFOVWEVEQIT-UHFFFAOYSA-N
XLogP1.83
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 4-(dimethylamino)-, pentyl ester
CID 26890
Ethyl 4-(dimethylamino)benzoate
CID 25127
Ethyl 4-(benzoylamino)benzoate
CID 12914
Ethyl 4-(3-oxoisothiazol-2(3H)-yl)benzoate
CID 4381769
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
CID 246499
Ethyl 4-maleimidobenzoate
CID 286520
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
Carboxyebselen
CID 192654
Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219
Acedoben sodium
CID 23681162
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
Methyl 4-dimethylaminobenzoate
CID 70994

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate?
The IUPAC name of methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate (CID 10496766) is methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate is COC(=O)c1ccc(-n2[se]c3ccccc3c2=O)cc1.
What is the InChIKey of methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate?
The InChIKey is OJKAFOVWEVEQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3Se/c1-19-15(18)10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)20-16/h2-9H,1H3.
What are the key properties of methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate?
methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate has a molecular weight of 332.22 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate is sourced from PubChem (CID 10496766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).