1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine

C13H17IN4O2 — CID 66203549

IUPAC1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(C3CNC3)CC2)c(I)c1
InChIInChI=1S/C13H17IN4O2/c14-12-7-10(18(19)20)1-2-13(12)17-5-3-16(4-6-17)11-8-15-9-11/h1-2,7,11,15H,3-6,8-9H2
InChIKeyPBDAHAGXIAZKLX-UHFFFAOYSA-N
MW388.21 g/mol
LogP1.29
Rot. Bonds3

About 1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine

1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine (PubChem CID 66203549) has the molecular formula C13H17IN4O2 and a molecular weight of 388.21 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine
PubChem CID66203549
Molecular FormulaC13H17IN4O2
Molecular Weight388.21 g/mol
Exact Mass388.04
IUPAC Name1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(C3CNC3)CC2)c(I)c1
InChIInChI=1S/C13H17IN4O2/c14-12-7-10(18(19)20)1-2-13(12)17-5-3-16(4-6-17)11-8-15-9-11/h1-2,7,11,15H,3-6,8-9H2
InChIKeyPBDAHAGXIAZKLX-UHFFFAOYSA-N
XLogP1.29
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 51.29
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': 'iodine', '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-(azetidin-3-yl)-4-(4-fluoro-2-nitrophenyl)piperazine
CID 66203741
1-(azetidin-3-yl)-4-(2-nitrophenyl)piperazine
CID 66202975
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide
CID 66095147
2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol
CID 66095148
2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile
CID 66202012
1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315849
[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 66094331
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine?
The IUPAC name of 1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine (CID 66203549) is 1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine?
The canonical SMILES for 1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(C3CNC3)CC2)c(I)c1.
What is the InChIKey of 1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine?
The InChIKey is PBDAHAGXIAZKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN4O2/c14-12-7-10(18(19)20)1-2-13(12)17-5-3-16(4-6-17)11-8-15-9-11/h1-2,7,11,15H,3-6,8-9H2.
What are the key properties of 1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine?
1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine has a molecular weight of 388.21 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine is sourced from PubChem (CID 66203549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).