4-(3-methyl-2-nitrobenzoyl)piperazin-2-one

C12H13N3O4 — CID 31094939

IUPAC4-(3-methyl-2-nitrobenzoyl)piperazin-2-one
SMILESCc1cccc(C(=O)N2CCNC(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-8-3-2-4-9(11(8)15(18)19)12(17)14-6-5-13-10(16)7-14/h2-4H,5-7H2,1H3,(H,13,16)
InChIKeyBWJFTJSVDYGBSJ-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.48
Rot. Bonds2

About 4-(3-methyl-2-nitrobenzoyl)piperazin-2-one

4-(3-methyl-2-nitrobenzoyl)piperazin-2-one (PubChem CID 31094939) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-(3-methyl-2-nitrobenzoyl)piperazin-2-one.

Molecular Properties

Compound Name4-(3-methyl-2-nitrobenzoyl)piperazin-2-one
PubChem CID31094939
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name4-(3-methyl-2-nitrobenzoyl)piperazin-2-one
SMILESCc1cccc(C(=O)N2CCNC(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-8-3-2-4-9(11(8)15(18)19)12(17)14-6-5-13-10(16)7-14/h2-4H,5-7H2,1H3,(H,13,16)
InChIKeyBWJFTJSVDYGBSJ-UHFFFAOYSA-N
XLogP0.48
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.48
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-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
4-(2,5-dimethylbenzoyl)piperazin-2-one
CID 31096061
4-(3-fluoro-2-methylbenzoyl)piperazin-2-one
CID 121419784
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252177
[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 115304475
[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119413694
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-nitrobenzoyl)piperazin-2-one?
The IUPAC name of 4-(3-methyl-2-nitrobenzoyl)piperazin-2-one (CID 31094939) is 4-(3-methyl-2-nitrobenzoyl)piperazin-2-one.
What is the SMILES notation for 4-(3-methyl-2-nitrobenzoyl)piperazin-2-one?
The canonical SMILES for 4-(3-methyl-2-nitrobenzoyl)piperazin-2-one is Cc1cccc(C(=O)N2CCNC(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-methyl-2-nitrobenzoyl)piperazin-2-one?
The InChIKey is BWJFTJSVDYGBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-8-3-2-4-9(11(8)15(18)19)12(17)14-6-5-13-10(16)7-14/h2-4H,5-7H2,1H3,(H,13,16).
What are the key properties of 4-(3-methyl-2-nitrobenzoyl)piperazin-2-one?
4-(3-methyl-2-nitrobenzoyl)piperazin-2-one has a molecular weight of 263.25 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-nitrobenzoyl)piperazin-2-one is sourced from PubChem (CID 31094939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).