5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one

C17H15BrINO2 — CID 10140168

IUPAC5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one
SMILESCC1(c2ccc(Br)cc2)CC(Nc2ccccc2I)C(=O)O1
InChIInChI=1S/C17H15BrINO2/c1-17(11-6-8-12(18)9-7-11)10-15(16(21)22-17)20-14-5-3-2-4-13(14)19/h2-9,15,20H,10H2,1H3
InChIKeyKNUKPTSTZXFGII-UHFFFAOYSA-N
MW472.12 g/mol
LogP4.70
Rot. Bonds3

About 5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one

5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one (PubChem CID 10140168) has the molecular formula C17H15BrINO2 and a molecular weight of 472.12 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one
PubChem CID10140168
Molecular FormulaC17H15BrINO2
Molecular Weight472.12 g/mol
Exact Mass470.93
IUPAC Name5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one
SMILESCC1(c2ccc(Br)cc2)CC(Nc2ccccc2I)C(=O)O1
InChIInChI=1S/C17H15BrINO2/c1-17(11-6-8-12(18)9-7-11)10-15(16(21)22-17)20-14-5-3-2-4-13(14)19/h2-9,15,20H,10H2,1H3
InChIKeyKNUKPTSTZXFGII-UHFFFAOYSA-N
XLogP4.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.12
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one?
The IUPAC name of 5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one (CID 10140168) is 5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one?
The canonical SMILES for 5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one is CC1(c2ccc(Br)cc2)CC(Nc2ccccc2I)C(=O)O1.
What is the InChIKey of 5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one?
The InChIKey is KNUKPTSTZXFGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrINO2/c1-17(11-6-8-12(18)9-7-11)10-15(16(21)22-17)20-14-5-3-2-4-13(14)19/h2-9,15,20H,10H2,1H3.
What are the key properties of 5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one?
5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one has a molecular weight of 472.12 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(2-iodoanilino)-5-methyloxolan-2-one is sourced from PubChem (CID 10140168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).