1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine

C16H23N3O4 — CID 118185265

IUPAC1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine
SMILESCCCOc1cc([N+](=O)[O-])ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C16H23N3O4/c1-2-9-23-16-10-13(19(20)21)3-4-15(16)18-7-5-17(6-8-18)14-11-22-12-14/h3-4,10,14H,2,5-9,11-12H2,1H3
InChIKeyAUBNQDABWYRBBN-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.90
Rot. Bonds6

About 1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine

1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine (PubChem CID 118185265) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine.

Molecular Properties

Compound Name1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine
PubChem CID118185265
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine
SMILESCCCOc1cc([N+](=O)[O-])ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C16H23N3O4/c1-2-9-23-16-10-13(19(20)21)3-4-15(16)18-7-5-17(6-8-18)14-11-22-12-14/h3-4,10,14H,2,5-9,11-12H2,1H3
InChIKeyAUBNQDABWYRBBN-UHFFFAOYSA-N
XLogP1.90
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine
CID 118187920
1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine
CID 171547404
1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine
CID 167514034
ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate
CID 71053653
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde
CID 122652817
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane
CID 171547097
(2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite
CID 57221693
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine
CID 158670108
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine?
The IUPAC name of 1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine (CID 118185265) is 1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine.
What is the SMILES notation for 1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine?
The canonical SMILES for 1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine is CCCOc1cc([N+](=O)[O-])ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine?
The InChIKey is AUBNQDABWYRBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-2-9-23-16-10-13(19(20)21)3-4-15(16)18-7-5-17(6-8-18)14-11-22-12-14/h3-4,10,14H,2,5-9,11-12H2,1H3.
What are the key properties of 1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine?
1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine has a molecular weight of 321.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine is sourced from PubChem (CID 118185265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).