1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine

C13H18N4O2 — CID 66195237

IUPAC1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CC(N3CCNCC3)C2)cc1
InChIInChI=1S/C13H18N4O2/c18-17(19)12-3-1-11(2-4-12)16-9-13(10-16)15-7-5-14-6-8-15/h1-4,13-14H,5-10H2
InChIKeyPTBCUXORKWFPIG-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.69
Rot. Bonds3

About 1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine

1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine (PubChem CID 66195237) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine
PubChem CID66195237
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CC(N3CCNCC3)C2)cc1
InChIInChI=1S/C13H18N4O2/c18-17(19)12-3-1-11(2-4-12)16-9-13(10-16)15-7-5-14-6-8-15/h1-4,13-14H,5-10H2
InChIKeyPTBCUXORKWFPIG-UHFFFAOYSA-N
XLogP0.69
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine
CID 115981532
2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56805165
ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane
CID 166143272
1-(4-methylcyclohexyl)-4-(4-nitrophenyl)piperazine
CID 2846428
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
2-methyl-2-(4-nitrophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120995254
1-(4-nitrophenyl)-2,3-dihydropyrrole
CID 67551933
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
2-(2,6-dioxopiperidin-3-yl)-5-[4-[1-(4-nitrophenyl)azetidin-3-yl]piperazin-1-yl]isoindole-1,3-dione
CID 166143157
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
1-(1-ethylpiperidin-4-yl)-4-(4-nitrophenyl)piperazine
CID 30983093

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine?
The IUPAC name of 1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine (CID 66195237) is 1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine?
The canonical SMILES for 1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine is O=[N+]([O-])c1ccc(N2CC(N3CCNCC3)C2)cc1.
What is the InChIKey of 1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine?
The InChIKey is PTBCUXORKWFPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c18-17(19)12-3-1-11(2-4-12)16-9-13(10-16)15-7-5-14-6-8-15/h1-4,13-14H,5-10H2.
What are the key properties of 1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine?
1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine has a molecular weight of 262.31 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine is sourced from PubChem (CID 66195237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).