(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine

C12H17N3O2 — CID 7059973

IUPAC(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine
SMILESC[C@@H]1CN(c2ccccc2[N+](=O)[O-])C[C@@H](C)N1
InChIInChI=1S/C12H17N3O2/c1-9-7-14(8-10(2)13-9)11-5-3-4-6-12(11)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyWJUYWKJVECSDQD-NXEZZACHSA-N
MW235.29 g/mol
LogP1.78
Rot. Bonds2

About (3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine

(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine (PubChem CID 7059973) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine.

Molecular Properties

Compound Name(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine
PubChem CID7059973
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine
SMILESC[C@@H]1CN(c2ccccc2[N+](=O)[O-])C[C@@H](C)N1
InChIInChI=1S/C12H17N3O2/c1-9-7-14(8-10(2)13-9)11-5-3-4-6-12(11)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyWJUYWKJVECSDQD-NXEZZACHSA-N
XLogP1.78
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
CID 66079311
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
1-(azetidin-3-yl)-4-(2-nitrophenyl)piperazine
CID 66202975
2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
CID 171982408
3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine
CID 81132745
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 40954386
(2R)-2-methyl-1-(2-nitrophenyl)piperazine
CID 54528666
3,5-dimethyl-1-(3-nitrophenyl)piperazine
CID 55091283
4-ethoxy-1-(2-nitrophenyl)piperidine
CID 133271369
(3R,5R)-3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]piperazine
CID 94502238

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine?
The IUPAC name of (3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine (CID 7059973) is (3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine.
What is the SMILES notation for (3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine?
The canonical SMILES for (3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine is C[C@@H]1CN(c2ccccc2[N+](=O)[O-])C[C@@H](C)N1.
What is the InChIKey of (3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine?
The InChIKey is WJUYWKJVECSDQD-NXEZZACHSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-7-14(8-10(2)13-9)11-5-3-4-6-12(11)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine?
(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine has a molecular weight of 235.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine is sourced from PubChem (CID 7059973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).