4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one

C12H12ClN3O4 — CID 63080255

IUPAC4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O4/c1-7-11(17)14-4-5-15(7)12(18)9-3-2-8(13)6-10(9)16(19)20/h2-3,6-7H,4-5H2,1H3,(H,14,17)
InChIKeyWLVWMBISEOQHRU-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.21
Rot. Bonds2

About 4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one

4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one (PubChem CID 63080255) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one
PubChem CID63080255
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Name4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O4/c1-7-11(17)14-4-5-15(7)12(18)9-3-2-8(13)6-10(9)16(19)20/h2-3,6-7H,4-5H2,1H3,(H,14,17)
InChIKeyWLVWMBISEOQHRU-UHFFFAOYSA-N
XLogP1.21
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.21
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one (CID 63080255) is 4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is WLVWMBISEOQHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-7-11(17)14-4-5-15(7)12(18)9-3-2-8(13)6-10(9)16(19)20/h2-3,6-7H,4-5H2,1H3,(H,14,17).
What are the key properties of 4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one?
4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 297.70 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 63080255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).