4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one

C12H12ClIN2O3 — CID 47169147

IUPAC4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one
SMILESCOc1cc(I)c(Cl)cc1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C12H12ClIN2O3/c1-19-10-5-9(14)8(13)4-7(10)12(18)16-3-2-15-11(17)6-16/h4-5H,2-3,6H2,1H3,(H,15,17)
InChIKeyDMSMBAAKPKFMRZ-UHFFFAOYSA-N
MW394.60 g/mol
LogP1.53
Rot. Bonds2

About 4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one

4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one (PubChem CID 47169147) has the molecular formula C12H12ClIN2O3 and a molecular weight of 394.60 g/mol. Its IUPAC name is 4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one.

Molecular Properties

Compound Name4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one
PubChem CID47169147
Molecular FormulaC12H12ClIN2O3
Molecular Weight394.60 g/mol
Exact Mass393.96
IUPAC Name4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one
SMILESCOc1cc(I)c(Cl)cc1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C12H12ClIN2O3/c1-19-10-5-9(14)8(13)4-7(10)12(18)16-3-2-15-11(17)6-16/h4-5H,2-3,6H2,1H3,(H,15,17)
InChIKeyDMSMBAAKPKFMRZ-UHFFFAOYSA-N
XLogP1.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one
CID 62898123
4-(2,3,4-trimethoxybenzoyl)piperazin-2-one
CID 31096069
4-(3-methoxypyridine-4-carbonyl)piperazin-2-one
CID 105063980
4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 46412003
4-(2-hydroxy-5-methoxybenzoyl)piperazin-2-one
CID 60718067
4-(5-chloro-4-iodo-2-methoxybenzoyl)morpholine-2-carboxamide
CID 60607210
4-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)piperazin-2-one
CID 31095582
4-(2,4-dichlorobenzoyl)piperazin-2-one
CID 30288935
1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 78988550
(5-chloro-4-iodo-2-methoxyphenyl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112823992
4-(2-amino-6-methoxybenzoyl)piperazin-2-one
CID 81410266
4-(3-ethoxy-4-methoxybenzoyl)piperazin-2-one
CID 31095647

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one?
The IUPAC name of 4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one (CID 47169147) is 4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one.
What is the SMILES notation for 4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one?
The canonical SMILES for 4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one is COc1cc(I)c(Cl)cc1C(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one?
The InChIKey is DMSMBAAKPKFMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN2O3/c1-19-10-5-9(14)8(13)4-7(10)12(18)16-3-2-15-11(17)6-16/h4-5H,2-3,6H2,1H3,(H,15,17).
What are the key properties of 4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one?
4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one has a molecular weight of 394.60 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one is sourced from PubChem (CID 47169147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).