1-(4-nitropiperidin-1-yl)ethanone

C7H12N2O3 — CID 156884251

IUPAC1-(4-nitropiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C7H12N2O3/c1-6(10)8-4-2-7(3-5-8)9(11)12/h7H,2-5H2,1H3
InChIKeyNFULHUGDXSFTRE-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.27
Rot. Bonds1

About 1-(4-nitropiperidin-1-yl)ethanone

1-(4-nitropiperidin-1-yl)ethanone (PubChem CID 156884251) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-(4-nitropiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitropiperidin-1-yl)ethanone
PubChem CID156884251
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name1-(4-nitropiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C7H12N2O3/c1-6(10)8-4-2-7(3-5-8)9(11)12/h7H,2-5H2,1H3
InChIKeyNFULHUGDXSFTRE-UHFFFAOYSA-N
XLogP0.27
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-nitropiperidin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropiperidin-1-yl)ethanone?
The IUPAC name of 1-(4-nitropiperidin-1-yl)ethanone (CID 156884251) is 1-(4-nitropiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(4-nitropiperidin-1-yl)ethanone?
The canonical SMILES for 1-(4-nitropiperidin-1-yl)ethanone is CC(=O)N1CCC([N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-nitropiperidin-1-yl)ethanone?
The InChIKey is NFULHUGDXSFTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-6(10)8-4-2-7(3-5-8)9(11)12/h7H,2-5H2,1H3.
What are the key properties of 1-(4-nitropiperidin-1-yl)ethanone?
1-(4-nitropiperidin-1-yl)ethanone has a molecular weight of 172.18 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitropiperidin-1-yl)ethanone is sourced from PubChem (CID 156884251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).