3-chloro-4-phenylselanylbutan-2-one

C10H11ClOSe — CID 13448714

IUPAC3-chloro-4-phenylselanylbutan-2-one
SMILESCC(=O)C(Cl)C[Se]c1ccccc1
InChIInChI=1S/C10H11ClOSe/c1-8(12)10(11)7-13-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyHUQWKPNQXNJBGD-UHFFFAOYSA-N
MW261.61 g/mol
LogP1.63
Rot. Bonds4

About 3-chloro-4-phenylselanylbutan-2-one

3-chloro-4-phenylselanylbutan-2-one (PubChem CID 13448714) has the molecular formula C10H11ClOSe and a molecular weight of 261.61 g/mol. Its IUPAC name is 3-chloro-4-phenylselanylbutan-2-one.

Molecular Properties

Compound Name3-chloro-4-phenylselanylbutan-2-one
PubChem CID13448714
Molecular FormulaC10H11ClOSe
Molecular Weight261.61 g/mol
Exact Mass261.97
IUPAC Name3-chloro-4-phenylselanylbutan-2-one
SMILESCC(=O)C(Cl)C[Se]c1ccccc1
InChIInChI=1S/C10H11ClOSe/c1-8(12)10(11)7-13-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyHUQWKPNQXNJBGD-UHFFFAOYSA-N
XLogP1.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.61
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-phenylselanylbutan-2-one?
The IUPAC name of 3-chloro-4-phenylselanylbutan-2-one (CID 13448714) is 3-chloro-4-phenylselanylbutan-2-one.
What is the SMILES notation for 3-chloro-4-phenylselanylbutan-2-one?
The canonical SMILES for 3-chloro-4-phenylselanylbutan-2-one is CC(=O)C(Cl)C[Se]c1ccccc1.
What is the InChIKey of 3-chloro-4-phenylselanylbutan-2-one?
The InChIKey is HUQWKPNQXNJBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOSe/c1-8(12)10(11)7-13-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of 3-chloro-4-phenylselanylbutan-2-one?
3-chloro-4-phenylselanylbutan-2-one has a molecular weight of 261.61 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-phenylselanylbutan-2-one is sourced from PubChem (CID 13448714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).