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

C15H18N2O4 — CID 114509699

IUPAC3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one
SMILESCCC1CN(CC(=O)c2cccc([N+](=O)[O-])c2)CCC1=O
InChIInChI=1S/C15H18N2O4/c1-2-11-9-16(7-6-14(11)18)10-15(19)12-4-3-5-13(8-12)17(20)21/h3-5,8,11H,2,6-7,9-10H2,1H3
InChIKeyGBTXIXHAKCUQLU-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.08
Rot. Bonds5

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

3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one (PubChem CID 114509699) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one.

Molecular Properties

Compound Name3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one
PubChem CID114509699
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one
SMILESCCC1CN(CC(=O)c2cccc([N+](=O)[O-])c2)CCC1=O
InChIInChI=1S/C15H18N2O4/c1-2-11-9-16(7-6-14(11)18)10-15(19)12-4-3-5-13(8-12)17(20)21/h3-5,8,11H,2,6-7,9-10H2,1H3
InChIKeyGBTXIXHAKCUQLU-UHFFFAOYSA-N
XLogP2.08
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036971
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63004144
1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one
CID 114509031
(NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine
CID 114509534
2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80579322
4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366431
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
1-(3-nitrophenyl)-2-pentylsulfanylethanone
CID 107752547
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one
CID 80580193
3-ethyl-1-(2-oxo-3-phenylpropyl)piperidin-4-one
CID 114509764

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one?
The IUPAC name of 3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one (CID 114509699) is 3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one.
What is the SMILES notation for 3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one?
The canonical SMILES for 3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one is CCC1CN(CC(=O)c2cccc([N+](=O)[O-])c2)CCC1=O.
What is the InChIKey of 3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one?
The InChIKey is GBTXIXHAKCUQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-11-9-16(7-6-14(11)18)10-15(19)12-4-3-5-13(8-12)17(20)21/h3-5,8,11H,2,6-7,9-10H2,1H3.
What are the key properties of 3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one?
3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one has a molecular weight of 290.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one is sourced from PubChem (CID 114509699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).