5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid

C14H19N3O4 — CID 167590552

IUPAC5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid
SMILESCC[C@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-3-10-9-15(2)6-7-16(10)11-4-5-13(17(20)21)12(8-11)14(18)19/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyUOJLLPQITLWTKN-JTQLQIEISA-N
MW293.32 g/mol
LogP1.82
Rot. Bonds4

About 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid

5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid (PubChem CID 167590552) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid
PubChem CID167590552
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid
SMILESCC[C@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-3-10-9-15(2)6-7-16(10)11-4-5-13(17(20)21)12(8-11)14(18)19/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyUOJLLPQITLWTKN-JTQLQIEISA-N
XLogP1.82
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.82
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

sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
CID 171726172
sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
CID 167590551
(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
CID 175104628
5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide
CID 152723286
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
sodium;5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide;5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzoate;ethyl 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzoate
CID 167667941
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 62062751
[4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol
CID 155147218
5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid
CID 64693010
5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid
CID 102933153

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid?
The IUPAC name of 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid (CID 167590552) is 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid is CC[C@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid?
The InChIKey is UOJLLPQITLWTKN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-10-9-15(2)6-7-16(10)11-4-5-13(17(20)21)12(8-11)14(18)19/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid?
5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid is sourced from PubChem (CID 167590552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).