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

C12H17N3O2 — CID 63076044

IUPAC3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
SMILESCc1c(N2CCNC(C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2/c1-9-8-14(7-6-13-9)11-4-3-5-12(10(11)2)15(16)17/h3-5,9,13H,6-8H2,1-2H3
InChIKeyUJBQEXUFNOAMEG-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.70
Rot. Bonds2

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

3-methyl-1-(2-methyl-3-nitrophenyl)piperazine (PubChem CID 63076044) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-3-nitrophenyl)piperazine.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
PubChem CID63076044
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
SMILESCc1c(N2CCNC(C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2/c1-9-8-14(7-6-13-9)11-4-3-5-12(10(11)2)15(16)17/h3-5,9,13H,6-8H2,1-2H3
InChIKeyUJBQEXUFNOAMEG-UHFFFAOYSA-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

(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline
CID 158504701
4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline
CID 104976042
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine
CID 104977460
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde
CID 63076082
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976205
1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
CID 66086754

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-3-nitrophenyl)piperazine?
The IUPAC name of 3-methyl-1-(2-methyl-3-nitrophenyl)piperazine (CID 63076044) is 3-methyl-1-(2-methyl-3-nitrophenyl)piperazine.
What is the SMILES notation for 3-methyl-1-(2-methyl-3-nitrophenyl)piperazine?
The canonical SMILES for 3-methyl-1-(2-methyl-3-nitrophenyl)piperazine is Cc1c(N2CCNC(C)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-(2-methyl-3-nitrophenyl)piperazine?
The InChIKey is UJBQEXUFNOAMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-8-14(7-6-13-9)11-4-3-5-12(10(11)2)15(16)17/h3-5,9,13H,6-8H2,1-2H3.
What are the key properties of 3-methyl-1-(2-methyl-3-nitrophenyl)piperazine?
3-methyl-1-(2-methyl-3-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 3-methyl-1-(2-methyl-3-nitrophenyl)piperazine is sourced from PubChem (CID 63076044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).