4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one

C13H16N4O4 — CID 63602844

IUPAC4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c1-13(2)12(19)15-5-6-16(13)11(18)8-3-4-9(14)10(7-8)17(20)21/h3-4,7H,5-6,14H2,1-2H3,(H,15,19)
InChIKeyCVHRYURMYMMUNT-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.53
Rot. Bonds2

About 4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one

4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one (PubChem CID 63602844) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
PubChem CID63602844
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c1-13(2)12(19)15-5-6-16(13)11(18)8-3-4-9(14)10(7-8)17(20)21/h3-4,7H,5-6,14H2,1-2H3,(H,15,19)
InChIKeyCVHRYURMYMMUNT-UHFFFAOYSA-N
XLogP0.53
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.53
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

4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63606868
4-(3-amino-4-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 63596087
4-(3,4-difluorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362058
4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide
CID 63606089
4-(1,3-dihydro-2-benzofuran-5-carbonyl)-3,3-dimethylpiperazin-2-one
CID 63744029
4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63659145
3,3-dimethyl-4-(1,2,3,4-tetrahydroquinoline-6-carbonyl)piperazin-2-one
CID 63606548
4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63595395
4-(4-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863757
4-[4-(dimethylamino)benzoyl]-3,3-dimethylpiperazin-2-one
CID 63606700
4-(3,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 55218363
4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 81005031

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one (CID 63602844) is 4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is CVHRYURMYMMUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-13(2)12(19)15-5-6-16(13)11(18)8-3-4-9(14)10(7-8)17(20)21/h3-4,7H,5-6,14H2,1-2H3,(H,15,19).
What are the key properties of 4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one?
4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 292.30 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63602844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).