2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one

C10H18N2O3 — CID 156884350

IUPAC2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C10H18N2O3/c1-10(2,3)9(13)11-6-4-8(5-7-11)12(14)15/h8H,4-7H2,1-3H3
InChIKeyCZHIJSWXYRKRRH-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.30
Rot. Bonds1

About 2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one

2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one (PubChem CID 156884350) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one
PubChem CID156884350
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C10H18N2O3/c1-10(2,3)9(13)11-6-4-8(5-7-11)12(14)15/h8H,4-7H2,1-3H3
InChIKeyCZHIJSWXYRKRRH-UHFFFAOYSA-N
XLogP1.30
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.30
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 2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-nitropiperidin-1-yl)ethanone
CID 156884251
tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate
CID 86330645
1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,2-dimethylpropan-1-one
CID 168727093
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 135302075
1-hydroxy-4-nitropiperidine
CID 42628660
1-(2,2-dimethylpropanoyl)piperidine-4-carbonitrile
CID 39239237
1-[4-(azepan-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110667071
methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 777600
1-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 119281311
2,2-dimethyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 62947088
1-[4-(1-hydroxypropyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 112537597
2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetaldehyde
CID 89354999

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one (CID 156884350) is 2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one is CC(C)(C)C(=O)N1CCC([N+](=O)[O-])CC1.
What is the InChIKey of 2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one?
The InChIKey is CZHIJSWXYRKRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-10(2,3)9(13)11-6-4-8(5-7-11)12(14)15/h8H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one?
2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one has a molecular weight of 214.26 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one is sourced from PubChem (CID 156884350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).