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

C12H13N3O5 — CID 115602215

IUPAC4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one
SMILESCOc1cc(C(=O)N2CCNC(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5/c1-20-10-6-8(2-3-9(10)15(18)19)12(17)14-5-4-13-11(16)7-14/h2-3,6H,4-5,7H2,1H3,(H,13,16)
InChIKeyHGSFWZKTZHCVHF-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.18
Rot. Bonds3

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

4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one (PubChem CID 115602215) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one.

Molecular Properties

Compound Name4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one
PubChem CID115602215
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one
SMILESCOc1cc(C(=O)N2CCNC(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5/c1-20-10-6-8(2-3-9(10)15(18)19)12(17)14-5-4-13-11(16)7-14/h2-3,6H,4-5,7H2,1H3,(H,13,16)
InChIKeyHGSFWZKTZHCVHF-UHFFFAOYSA-N
XLogP0.18
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
CID 43215729
4-(3-hydrazinyl-4-nitrobenzoyl)piperazin-2-one
CID 62681618
4-(3-ethoxy-4-methoxybenzoyl)piperazin-2-one
CID 31095647
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484
4-(3-nitro-4-piperidin-1-ylbenzoyl)piperazin-2-one
CID 4883131
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 104783452
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
(3-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one?
The IUPAC name of 4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one (CID 115602215) is 4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one.
What is the SMILES notation for 4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one?
The canonical SMILES for 4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one is COc1cc(C(=O)N2CCNC(=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one?
The InChIKey is HGSFWZKTZHCVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-20-10-6-8(2-3-9(10)15(18)19)12(17)14-5-4-13-11(16)7-14/h2-3,6H,4-5,7H2,1H3,(H,13,16).
What are the key properties of 4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one?
4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one has a molecular weight of 279.25 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one is sourced from PubChem (CID 115602215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).