1-[3-(4-nitrophenoxy)propyl]piperidin-4-one

C14H18N2O4 — CID 46203824

IUPAC1-[3-(4-nitrophenoxy)propyl]piperidin-4-one
SMILESO=C1CCN(CCCOc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H18N2O4/c17-13-6-9-15(10-7-13)8-1-11-20-14-4-2-12(3-5-14)16(18)19/h2-5H,1,6-11H2
InChIKeyWNPCTJUENONLOW-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.03
Rot. Bonds6

About 1-[3-(4-nitrophenoxy)propyl]piperidin-4-one

1-[3-(4-nitrophenoxy)propyl]piperidin-4-one (PubChem CID 46203824) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[3-(4-nitrophenoxy)propyl]piperidin-4-one.

Molecular Properties

Compound Name1-[3-(4-nitrophenoxy)propyl]piperidin-4-one
PubChem CID46203824
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[3-(4-nitrophenoxy)propyl]piperidin-4-one
SMILESO=C1CCN(CCCOc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H18N2O4/c17-13-6-9-15(10-7-13)8-1-11-20-14-4-2-12(3-5-14)16(18)19/h2-5H,1,6-11H2
InChIKeyWNPCTJUENONLOW-UHFFFAOYSA-N
XLogP2.03
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522
1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
CID 2961425
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 19872056
1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 159007183
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
1-[3-(3,4-difluorophenoxy)propyl]piperidin-4-one
CID 39367532
1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine
CID 13059006
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-nitrophenoxy)propyl]piperidin-4-one?
The IUPAC name of 1-[3-(4-nitrophenoxy)propyl]piperidin-4-one (CID 46203824) is 1-[3-(4-nitrophenoxy)propyl]piperidin-4-one.
What is the SMILES notation for 1-[3-(4-nitrophenoxy)propyl]piperidin-4-one?
The canonical SMILES for 1-[3-(4-nitrophenoxy)propyl]piperidin-4-one is O=C1CCN(CCCOc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[3-(4-nitrophenoxy)propyl]piperidin-4-one?
The InChIKey is WNPCTJUENONLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-13-6-9-15(10-7-13)8-1-11-20-14-4-2-12(3-5-14)16(18)19/h2-5H,1,6-11H2.
What are the key properties of 1-[3-(4-nitrophenoxy)propyl]piperidin-4-one?
1-[3-(4-nitrophenoxy)propyl]piperidin-4-one has a molecular weight of 278.31 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitrophenoxy)propyl]piperidin-4-one is sourced from PubChem (CID 46203824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).