(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine

C12H17N3O2 — CID 104977584

IUPAC(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
SMILESCc1ccc([N+](=O)[O-])c(N2CCN[C@@H](C)C2)c1
InChIInChI=1S/C12H17N3O2/c1-9-3-4-11(15(16)17)12(7-9)14-6-5-13-10(2)8-14/h3-4,7,10,13H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyLAVDCKCLOMYXKM-JTQLQIEISA-N
MW235.29 g/mol
LogP1.70
Rot. Bonds2

About (3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine

(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine (PubChem CID 104977584) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
PubChem CID104977584
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
SMILESCc1ccc([N+](=O)[O-])c(N2CCN[C@@H](C)C2)c1
InChIInChI=1S/C12H17N3O2/c1-9-3-4-11(15(16)17)12(7-9)14-6-5-13-10(2)8-14/h3-4,7,10,13H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyLAVDCKCLOMYXKM-JTQLQIEISA-N
XLogP1.70
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 ≤ 51.70
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

(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976205
3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
CID 104977558
3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867456
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol
CID 103748333
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369
3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline
CID 102714612
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
CID 66086754

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine?
The IUPAC name of (3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine (CID 104977584) is (3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine.
What is the SMILES notation for (3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine?
The canonical SMILES for (3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine is Cc1ccc([N+](=O)[O-])c(N2CCN[C@@H](C)C2)c1.
What is the InChIKey of (3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine?
The InChIKey is LAVDCKCLOMYXKM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-3-4-11(15(16)17)12(7-9)14-6-5-13-10(2)8-14/h3-4,7,10,13H,5-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine?
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine has a molecular weight of 235.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine is sourced from PubChem (CID 104977584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).