1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine

C14H20N4O2 — CID 115981532

IUPAC1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine
SMILESCc1cc(N2CC(N3CCNCC3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O2/c1-11-6-12(8-13(7-11)18(19)20)17-9-14(10-17)16-4-2-15-3-5-16/h6-8,14-15H,2-5,9-10H2,1H3
InChIKeySKZAKHWQQZUGRV-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.00
Rot. Bonds3

About 1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine

1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine (PubChem CID 115981532) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine
PubChem CID115981532
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine
SMILESCc1cc(N2CC(N3CCNCC3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O2/c1-11-6-12(8-13(7-11)18(19)20)17-9-14(10-17)16-4-2-15-3-5-16/h6-8,14-15H,2-5,9-10H2,1H3
InChIKeySKZAKHWQQZUGRV-UHFFFAOYSA-N
XLogP1.00
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.00
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

1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine
CID 66195237
(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997266
6-(3-methyl-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683398
[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
CID 112649607
2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine
CID 112649510
1-(3-methyl-5-nitrophenyl)piperidin-3-ol
CID 112649599
8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane
CID 142602354
1-[(3-methyl-5-nitrophenyl)methyl]piperazine
CID 82510494
1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine
CID 103555034
1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691184
3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol
CID 112649631
1-(3-nitrophenyl)piperazine
CID 2760216

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine?
The IUPAC name of 1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine (CID 115981532) is 1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine?
The canonical SMILES for 1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine is Cc1cc(N2CC(N3CCNCC3)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine?
The InChIKey is SKZAKHWQQZUGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-11-6-12(8-13(7-11)18(19)20)17-9-14(10-17)16-4-2-15-3-5-16/h6-8,14-15H,2-5,9-10H2,1H3.
What are the key properties of 1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine?
1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine has a molecular weight of 276.34 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine is sourced from PubChem (CID 115981532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).