3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid

C14H19N3O4 — CID 63620581

IUPAC3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid
SMILESCc1c(N2CCN(C)C(C)C2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-9-8-16(5-4-15(9)3)12-6-11(14(18)19)7-13(10(12)2)17(20)21/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyHLIVHHKDFTZHMY-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.74
Rot. Bonds3

About 3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid

3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid (PubChem CID 63620581) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid
PubChem CID63620581
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid
SMILESCc1c(N2CCN(C)C(C)C2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-9-8-16(5-4-15(9)3)12-6-11(14(18)19)7-13(10(12)2)17(20)21/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyHLIVHHKDFTZHMY-UHFFFAOYSA-N
XLogP1.74
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.74
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

3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 79180870
3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 62930789
4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 63004853
(2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377429
4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377374
6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470430
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623383
7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 54792404
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
4-(3,4-dimethylpiperazin-1-yl)-2,6-dimethylpyridine-3-carboxylic acid
CID 81052987

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid?
The IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid (CID 63620581) is 3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid?
The canonical SMILES for 3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid is Cc1c(N2CCN(C)C(C)C2)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid?
The InChIKey is HLIVHHKDFTZHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-8-16(5-4-15(9)3)12-6-11(14(18)19)7-13(10(12)2)17(20)21/h6-7,9H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid?
3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 63620581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).