4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid

C12H13N3O5 — CID 63607146

IUPAC4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid
SMILESCC1C(=O)NCCN1c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5/c1-7-11(16)13-4-5-14(7)9-3-2-8(12(17)18)6-10(9)15(19)20/h2-3,6-7H,4-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyJOTVCHRNEYVJJP-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.62
Rot. Bonds3

About 4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid

4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid (PubChem CID 63607146) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid
PubChem CID63607146
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid
SMILESCC1C(=O)NCCN1c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5/c1-7-11(16)13-4-5-14(7)9-3-2-8(12(17)18)6-10(9)15(19)20/h2-3,6-7H,4-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyJOTVCHRNEYVJJP-UHFFFAOYSA-N
XLogP0.62
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.62
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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Related Compounds

4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one
CID 63595630
3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
CID 82769905
4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione
CID 66063313
3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one
CID 63373726
4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid
CID 60702078
2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691303
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 63605922
4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608083
4-(4-acetylphenyl)-3-methylpiperazin-2-one
CID 55216694
4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one
CID 82966818

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid?
The IUPAC name of 4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid (CID 63607146) is 4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid is CC1C(=O)NCCN1c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid?
The InChIKey is JOTVCHRNEYVJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-7-11(16)13-4-5-14(7)9-3-2-8(12(17)18)6-10(9)15(19)20/h2-3,6-7H,4-5H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid?
4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid has a molecular weight of 279.25 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid is sourced from PubChem (CID 63607146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).