2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid

C13H17N3O4 — CID 22134719

IUPAC2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2)CC(C)N1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-9-7-14(8-10(2)15(9)13(17)18)11-3-5-12(6-4-11)16(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
InChIKeyIXFKCLFZBJBSEC-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.17
Rot. Bonds2

About 2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid

2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid (PubChem CID 22134719) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid
PubChem CID22134719
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2)CC(C)N1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-9-7-14(8-10(2)15(9)13(17)18)11-3-5-12(6-4-11)16(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
InChIKeyIXFKCLFZBJBSEC-UHFFFAOYSA-N
XLogP2.17
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 140514379
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
[6-methyl-4-(4-nitrophenyl)morpholin-2-yl]methanol
CID 102935166
(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
CID 7319813
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 139389840
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
2-methyl-4-(4-nitrophenyl)morpholine
CID 71113420
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid (CID 22134719) is 2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid is CC1CN(c2ccc([N+](=O)[O-])cc2)CC(C)N1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid?
The InChIKey is IXFKCLFZBJBSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-7-14(8-10(2)15(9)13(17)18)11-3-5-12(6-4-11)16(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid?
2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 22134719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).