4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one

C12H15N3O3 — CID 47277834

IUPAC4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one
SMILESCc1c(CN2CCNC(=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-9-10(3-2-4-11(9)15(17)18)7-14-6-5-13-12(16)8-14/h2-4H,5-8H2,1H3,(H,13,16)
InChIKeyOOESEZASDPDIOW-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.84
Rot. Bonds3

About 4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one

4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one (PubChem CID 47277834) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one
PubChem CID47277834
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one
SMILESCc1c(CN2CCNC(=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-9-10(3-2-4-11(9)15(17)18)7-14-6-5-13-12(16)8-14/h2-4H,5-8H2,1H3,(H,13,16)
InChIKeyOOESEZASDPDIOW-UHFFFAOYSA-N
XLogP0.84
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.84
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

4-[(2-hydrazinyl-3-nitrophenyl)methyl]piperazin-2-one
CID 107352999
1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439741
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide
CID 103109348
4-[(2-hydrazinyl-5-nitrophenyl)methyl]piperazin-2-one
CID 62246881
4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one
CID 60617185
4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile
CID 103994058
4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one
CID 103114777
4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol
CID 60506340
4-[(2-amino-3-pyridinyl)methyl]piperazin-2-one
CID 62472006
2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid
CID 104824232

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one (CID 47277834) is 4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one is Cc1c(CN2CCNC(=O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one?
The InChIKey is OOESEZASDPDIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-9-10(3-2-4-11(9)15(17)18)7-14-6-5-13-12(16)8-14/h2-4H,5-8H2,1H3,(H,13,16).
What are the key properties of 4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one?
4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one has a molecular weight of 249.27 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one is sourced from PubChem (CID 47277834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).