4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one

C11H14N4O3 — CID 63595630

IUPAC4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C11H14N4O3/c1-7-11(16)13-4-5-14(7)10-3-2-8(15(17)18)6-9(10)12/h2-3,6-7H,4-5,12H2,1H3,(H,13,16)
InChIKeyOTIJYQSKZPOOQC-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.50
Rot. Bonds2

About 4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one

4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one (PubChem CID 63595630) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one
PubChem CID63595630
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C11H14N4O3/c1-7-11(16)13-4-5-14(7)10-3-2-8(15(17)18)6-9(10)12/h2-3,6-7H,4-5,12H2,1H3,(H,13,16)
InChIKeyOTIJYQSKZPOOQC-UHFFFAOYSA-N
XLogP0.50
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile
CID 55215923
4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid
CID 63607146
4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one
CID 63595617
2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
CID 171982408
4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one
CID 63735832
2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline
CID 62506629
1-(2-methyl-4-nitrophenyl)imidazolidin-2-one
CID 115370555
5-amino-6-(2-methyl-3-oxopiperazin-1-yl)-1,3-dihydroindol-2-one
CID 55216307
4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608251
2-(2-methylmorpholin-4-yl)-5-nitroaniline
CID 55080390
4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one
CID 63595562
4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one
CID 63596842

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one (CID 63595630) is 4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one?
The InChIKey is OTIJYQSKZPOOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7-11(16)13-4-5-14(7)10-3-2-8(15(17)18)6-9(10)12/h2-3,6-7H,4-5,12H2,1H3,(H,13,16).
What are the key properties of 4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one?
4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one has a molecular weight of 250.26 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 63595630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).