3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one

C13H16N4O4 — CID 115549047

IUPAC3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one
SMILESCNc1cccc(C(=O)N2CCNC(=O)C2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-8-12(18)15-6-7-16(8)13(19)9-4-3-5-10(14-2)11(9)17(20)21/h3-5,8,14H,6-7H2,1-2H3,(H,15,18)
InChIKeyYHQXIHXWJFVVSA-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.60
Rot. Bonds3

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

3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one (PubChem CID 115549047) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one.

Molecular Properties

Compound Name3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one
PubChem CID115549047
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one
SMILESCNc1cccc(C(=O)N2CCNC(=O)C2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-8-12(18)15-6-7-16(8)13(19)9-4-3-5-10(14-2)11(9)17(20)21/h3-5,8,14H,6-7H2,1-2H3,(H,15,18)
InChIKeyYHQXIHXWJFVVSA-UHFFFAOYSA-N
XLogP0.60
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.60
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'}

Analyze 3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one
CID 63373788
[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 115548215
4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63080255
(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-2-one
CID 25283883
4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608251
[3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 115549246
3-ethyl-4-[2-(methylamino)benzoyl]piperazin-2-one
CID 63604913
4-(2-chlorothiophene-3-carbonyl)-3-methylpiperazin-2-one
CID 171677198
[3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 115548083
4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one
CID 80764910
4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one
CID 107123162
4-(5-amino-1-methylpyrazole-4-carbonyl)-3-methylpiperazin-2-one
CID 115330862

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one?
The IUPAC name of 3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one (CID 115549047) is 3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one.
What is the SMILES notation for 3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one?
The canonical SMILES for 3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one is CNc1cccc(C(=O)N2CCNC(=O)C2C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one?
The InChIKey is YHQXIHXWJFVVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-8-12(18)15-6-7-16(8)13(19)9-4-3-5-10(14-2)11(9)17(20)21/h3-5,8,14H,6-7H2,1-2H3,(H,15,18).
What are the key properties of 3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one?
3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one has a molecular weight of 292.30 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one is sourced from PubChem (CID 115549047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).