2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one

C14H10ClNOSe — CID 88621253

IUPAC2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one
SMILESCc1ccc(-n2[se]c3ccccc3c2=O)c(Cl)c1
InChIInChI=1S/C14H10ClNOSe/c1-9-6-7-12(11(15)8-9)16-14(17)10-4-2-3-5-13(10)18-16/h2-8H,1H3
InChIKeyAKSQBPCRIODOMP-UHFFFAOYSA-N
MW322.65 g/mol
LogP3.01
Rot. Bonds1

About 2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one

2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one (PubChem CID 88621253) has the molecular formula C14H10ClNOSe and a molecular weight of 322.65 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one
PubChem CID88621253
Molecular FormulaC14H10ClNOSe
Molecular Weight322.65 g/mol
Exact Mass322.96
IUPAC Name2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one
SMILESCc1ccc(-n2[se]c3ccccc3c2=O)c(Cl)c1
InChIInChI=1S/C14H10ClNOSe/c1-9-6-7-12(11(15)8-9)16-14(17)10-4-2-3-5-13(10)18-16/h2-8H,1H3
InChIKeyAKSQBPCRIODOMP-UHFFFAOYSA-N
XLogP3.01
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one (CID 88621253) is 2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one is Cc1ccc(-n2[se]c3ccccc3c2=O)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one?
The InChIKey is AKSQBPCRIODOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNOSe/c1-9-6-7-12(11(15)8-9)16-14(17)10-4-2-3-5-13(10)18-16/h2-8H,1H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one?
2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one has a molecular weight of 322.65 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 88621253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).