(3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one

C18H15Cl2N3O4 — CID 93322651

IUPAC(3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc(Cl)cc2Cl)CCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15Cl2N3O4/c1-11-17(24)22(16-7-4-13(19)10-15(16)20)9-8-21(11)18(25)12-2-5-14(6-3-12)23(26)27/h2-7,10-11H,8-9H2,1H3/t11-/m1/s1
InChIKeyUIHUFMJSYRSYDI-LLVKDONJSA-N
MW408.24 g/mol
LogP3.78
Rot. Bonds3

About (3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one

(3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one (PubChem CID 93322651) has the molecular formula C18H15Cl2N3O4 and a molecular weight of 408.24 g/mol. Its IUPAC name is (3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one.

Molecular Properties

Compound Name(3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
PubChem CID93322651
Molecular FormulaC18H15Cl2N3O4
Molecular Weight408.24 g/mol
Exact Mass407.04
IUPAC Name(3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc(Cl)cc2Cl)CCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15Cl2N3O4/c1-11-17(24)22(16-7-4-13(19)10-15(16)20)9-8-21(11)18(25)12-2-5-14(6-3-12)23(26)27/h2-7,10-11H,8-9H2,1H3/t11-/m1/s1
InChIKeyUIHUFMJSYRSYDI-LLVKDONJSA-N
XLogP3.78
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 53.78
H-Bond Donors ≤ 50
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

(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93321874
1-(2,4-dichlorophenyl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036549
(3S)-3-methyl-1-(2-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322052
(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93323347
(3R)-4-(4-chlorobenzoyl)-1-(5-chloro-2-methylphenyl)-3-methylpiperazin-2-one
CID 93322917
(3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93290707
1-(2,4-dichlorophenyl)-3-methyl-4-(thiophene-2-carbonyl)piperazin-2-one
CID 46036548
1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 46036257
(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322608
(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 93322737
(3R)-4-(cyclobutanecarbonyl)-1-(2,4-dichlorophenyl)-3-methylpiperazin-2-one
CID 93322023
(3R)-1-(5-chloro-2-methylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93322209

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
The IUPAC name of (3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one (CID 93322651) is (3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one.
What is the SMILES notation for (3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
The canonical SMILES for (3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one is C[C@@H]1C(=O)N(c2ccc(Cl)cc2Cl)CCN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
The InChIKey is UIHUFMJSYRSYDI-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15Cl2N3O4/c1-11-17(24)22(16-7-4-13(19)10-15(16)20)9-8-21(11)18(25)12-2-5-14(6-3-12)23(26)27/h2-7,10-11H,8-9H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
(3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one has a molecular weight of 408.24 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one is sourced from PubChem (CID 93322651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).