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

C11H14N4O3 — CID 80764910

IUPAC4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one
SMILESCNc1cccc(N2CCNC(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O3/c1-12-8-3-2-4-9(11(8)15(17)18)14-6-5-13-10(16)7-14/h2-4,12H,5-7H2,1H3,(H,13,16)
InChIKeyIWSPDJFDKZXXBD-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.57
Rot. Bonds3

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

4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one (PubChem CID 80764910) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one
PubChem CID80764910
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one
SMILESCNc1cccc(N2CCNC(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O3/c1-12-8-3-2-4-9(11(8)15(17)18)14-6-5-13-10(16)7-14/h2-4,12H,5-7H2,1H3,(H,13,16)
InChIKeyIWSPDJFDKZXXBD-UHFFFAOYSA-N
XLogP0.57
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.57
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one?
The IUPAC name of 4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one (CID 80764910) is 4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one.
What is the SMILES notation for 4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one?
The canonical SMILES for 4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one is CNc1cccc(N2CCNC(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one?
The InChIKey is IWSPDJFDKZXXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-12-8-3-2-4-9(11(8)15(17)18)14-6-5-13-10(16)7-14/h2-4,12H,5-7H2,1H3,(H,13,16).
What are the key properties of 4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one?
4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one has a molecular weight of 250.26 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one is sourced from PubChem (CID 80764910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).