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

C12H11Cl2N3O4 — CID 63608083

IUPAC4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11Cl2N3O4/c1-6-11(18)15-2-3-16(6)12(19)7-4-8(13)10(14)9(5-7)17(20)21/h4-6H,2-3H2,1H3,(H,15,18)
InChIKeyXLEMHSKSIAOCLZ-UHFFFAOYSA-N
MW332.14 g/mol
LogP1.86
Rot. Bonds2

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

4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one (PubChem CID 63608083) has the molecular formula C12H11Cl2N3O4 and a molecular weight of 332.14 g/mol. Its IUPAC name is 4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one
PubChem CID63608083
Molecular FormulaC12H11Cl2N3O4
Molecular Weight332.14 g/mol
Exact Mass331.01
IUPAC Name4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11Cl2N3O4/c1-6-11(18)15-2-3-16(6)12(19)7-4-8(13)10(14)9(5-7)17(20)21/h4-6H,2-3H2,1H3,(H,15,18)
InChIKeyXLEMHSKSIAOCLZ-UHFFFAOYSA-N
XLogP1.86
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one
CID 63373726
4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63080255
(3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 62331028
4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one
CID 107123162
(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958545
(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-2-one
CID 25283883
(3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61053029
4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608251
4-(3,4-dimethylbenzoyl)-3-methylpiperazin-2-one
CID 63373754
4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid
CID 63607146
4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one
CID 63606222
3-methyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-2-one
CID 63091999

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one (CID 63608083) is 4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is XLEMHSKSIAOCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O4/c1-6-11(18)15-2-3-16(6)12(19)7-4-8(13)10(14)9(5-7)17(20)21/h4-6H,2-3H2,1H3,(H,15,18).
What are the key properties of 4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one?
4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 332.14 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 63608083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).