5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid

C12H13N3O5 — CID 64693010

IUPAC5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)CC1=O
InChIInChI=1S/C12H13N3O5/c1-13-4-5-14(7-11(13)16)8-2-3-10(15(19)20)9(6-8)12(17)18/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyJCUCIPLJZRCJNL-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.57
Rot. Bonds3

About 5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid

5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid (PubChem CID 64693010) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid
PubChem CID64693010
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)CC1=O
InChIInChI=1S/C12H13N3O5/c1-13-4-5-14(7-11(13)16)8-2-3-10(15(19)20)9(6-8)12(17)18/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyJCUCIPLJZRCJNL-UHFFFAOYSA-N
XLogP0.57
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
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

5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
CID 107404900
3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190829
5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid
CID 167590552
5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid
CID 57215929
6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 102889214
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 62062751
5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
CID 43176699
5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid
CID 102933153
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 64694972
5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 64694563

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid (CID 64693010) is 5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid is CN1CCN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)CC1=O.
What is the InChIKey of 5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid?
The InChIKey is JCUCIPLJZRCJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-13-4-5-14(7-11(13)16)8-2-3-10(15(19)20)9(6-8)12(17)18/h2-3,6H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid?
5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid has a molecular weight of 279.25 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 64693010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).