2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid

C14H19N3O4 — CID 115932419

IUPAC2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid
SMILESCCN1CCN(c2c(C(=O)O)cccc2[N+](=O)[O-])CC1C
InChIInChI=1S/C14H19N3O4/c1-3-15-7-8-16(9-10(15)2)13-11(14(18)19)5-4-6-12(13)17(20)21/h4-6,10H,3,7-9H2,1-2H3,(H,18,19)
InChIKeyRJZFZBXESFNVNP-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.82
Rot. Bonds4

About 2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid

2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid (PubChem CID 115932419) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid
PubChem CID115932419
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid
SMILESCCN1CCN(c2c(C(=O)O)cccc2[N+](=O)[O-])CC1C
InChIInChI=1S/C14H19N3O4/c1-3-15-7-8-16(9-10(15)2)13-11(14(18)19)5-4-6-12(13)17(20)21/h4-6,10H,3,7-9H2,1-2H3,(H,18,19)
InChIKeyRJZFZBXESFNVNP-UHFFFAOYSA-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

2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
CID 112576914
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid
CID 102781621
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid
CID 115932189
3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
CID 115932561
(1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941921
2-(4-ethyl-3-methylpiperazin-1-yl)-4-methylbenzoic acid
CID 63603586
3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709654
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656
2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
CID 115932217
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid?
The IUPAC name of 2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid (CID 115932419) is 2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid?
The canonical SMILES for 2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid is CCN1CCN(c2c(C(=O)O)cccc2[N+](=O)[O-])CC1C.
What is the InChIKey of 2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid?
The InChIKey is RJZFZBXESFNVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-15-7-8-16(9-10(15)2)13-11(14(18)19)5-4-6-12(13)17(20)21/h4-6,10H,3,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid?
2-(4-ethyl-3-methylpiperazin-1-yl)-3-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 2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid is sourced from PubChem (CID 115932419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).