4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one

C12H11Cl2IN2O2 — CID 63606222

IUPAC4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C12H11Cl2IN2O2/c1-6-11(18)16-2-3-17(6)12(19)8-4-7(13)5-9(14)10(8)15/h4-6H,2-3H2,1H3,(H,16,18)
InChIKeyQSLDQUKJYBWUQW-UHFFFAOYSA-N
MW413.04 g/mol
LogP2.56
Rot. Bonds1

About 4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one

4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one (PubChem CID 63606222) has the molecular formula C12H11Cl2IN2O2 and a molecular weight of 413.04 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one
PubChem CID63606222
Molecular FormulaC12H11Cl2IN2O2
Molecular Weight413.04 g/mol
Exact Mass411.92
IUPAC Name4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C12H11Cl2IN2O2/c1-6-11(18)16-2-3-17(6)12(19)8-4-7(13)5-9(14)10(8)15/h4-6H,2-3H2,1H3,(H,16,18)
InChIKeyQSLDQUKJYBWUQW-UHFFFAOYSA-N
XLogP2.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.04
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-2-one
CID 25283883
4-(4-chloro-2-methylbenzoyl)-3-methylpiperazin-2-one
CID 103779351
4-(2-hydroxy-3,5-diiodobenzoyl)-3-methylpiperazin-2-one
CID 55217673
(3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784634
4-(2-chlorothiophene-3-carbonyl)-3-methylpiperazin-2-one
CID 171677198
4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63080255
4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66067941
4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
CID 76995618
4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608251
3-methyl-4-(2,4,6-trimethylbenzoyl)piperazin-2-one
CID 63605892
3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-2-one
CID 63373484
(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid
CID 66264568

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one (CID 63606222) is 4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of 4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is QSLDQUKJYBWUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2IN2O2/c1-6-11(18)16-2-3-17(6)12(19)8-4-7(13)5-9(14)10(8)15/h4-6H,2-3H2,1H3,(H,16,18).
What are the key properties of 4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one?
4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 413.04 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 63606222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).