4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one

C13H17N3O4 — CID 91648240

IUPAC4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one
SMILESCCOc1cccc(N2CCN(C)C(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-3-20-11-6-4-5-10(13(11)16(18)19)15-8-7-14(2)12(17)9-15/h4-6H,3,7-9H2,1-2H3
InChIKeyVJMFLLOBPNGQRU-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.27
Rot. Bonds4

About 4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one

4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one (PubChem CID 91648240) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one
PubChem CID91648240
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one
SMILESCCOc1cccc(N2CCN(C)C(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-3-20-11-6-4-5-10(13(11)16(18)19)15-8-7-14(2)12(17)9-15/h4-6H,3,7-9H2,1-2H3
InChIKeyVJMFLLOBPNGQRU-UHFFFAOYSA-N
XLogP1.27
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.27
H-Bond Donors ≤ 50
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

(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol
CID 113423410
(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976212
8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane
CID 75522955
1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one
CID 84600030
1-(3-ethoxy-2-nitrophenyl)-N-phenylpiperidin-4-amine
CID 133468927
1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 98291452
5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 75522907
1-(3-ethoxy-2-nitrophenyl)imidazole
CID 113393200
4-(3-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)morpholine
CID 75521043
1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole
CID 113393202
1-ethoxy-3-iodo-2-nitrobenzene
CID 135336837
(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine
CID 104976168

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one?
The IUPAC name of 4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one (CID 91648240) is 4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one.
What is the SMILES notation for 4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one?
The canonical SMILES for 4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one is CCOc1cccc(N2CCN(C)C(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one?
The InChIKey is VJMFLLOBPNGQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-3-20-11-6-4-5-10(13(11)16(18)19)15-8-7-14(2)12(17)9-15/h4-6H,3,7-9H2,1-2H3.
What are the key properties of 4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one?
4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one has a molecular weight of 279.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one is sourced from PubChem (CID 91648240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).