1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one

C13H17N3O3 — CID 19045339

IUPAC1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one
SMILESNc1ccc(CCN2CCC(=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c14-12-2-1-10(9-13(12)16(18)19)3-6-15-7-4-11(17)5-8-15/h1-2,9H,3-8,14H2
InChIKeyNCIZPOPDIIHJGU-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.38
Rot. Bonds4

About 1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one

1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one (PubChem CID 19045339) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one
PubChem CID19045339
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one
SMILESNc1ccc(CCN2CCC(=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c14-12-2-1-10(9-13(12)16(18)19)3-6-15-7-4-11(17)5-8-15/h1-2,9H,3-8,14H2
InChIKeyNCIZPOPDIIHJGU-UHFFFAOYSA-N
XLogP1.38
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one?
The IUPAC name of 1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one (CID 19045339) is 1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one?
The canonical SMILES for 1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one is Nc1ccc(CCN2CCC(=O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one?
The InChIKey is NCIZPOPDIIHJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-12-2-1-10(9-13(12)16(18)19)3-6-15-7-4-11(17)5-8-15/h1-2,9H,3-8,14H2.
What are the key properties of 1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one?
1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one has a molecular weight of 263.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one is sourced from PubChem (CID 19045339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).