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

C13H14N2O4 — CID 62024655

IUPAC1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one
SMILESO=C(CN1CCCCC1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O4/c16-12(9-14-8-2-1-3-13(14)17)10-4-6-11(7-5-10)15(18)19/h4-7H,1-3,8-9H2
InChIKeyCCIOUTDTJYMMTE-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.79
Rot. Bonds4

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

1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one (PubChem CID 62024655) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one
PubChem CID62024655
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one
SMILESO=C(CN1CCCCC1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O4/c16-12(9-14-8-2-1-3-13(14)17)10-4-6-11(7-5-10)15(18)19/h4-7H,1-3,8-9H2
InChIKeyCCIOUTDTJYMMTE-UHFFFAOYSA-N
XLogP1.79
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperidin-2-one
CID 62024658
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
2-(2-oxopiperidin-1-yl)acetate
CID 18981165
1-[2-(3-hydroxyphenyl)-2-oxoethyl]piperidin-2-one
CID 105492599
1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 70071583
3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 9218965
N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]-4-(trifluoromethyl)benzamide
CID 4082079
2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78802488
N-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 135400600
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 110830160
4-[(4-nitrobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzamide
CID 3429807
1-[2-(4-ethoxyphenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018618

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one?
The IUPAC name of 1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one (CID 62024655) is 1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one.
What is the SMILES notation for 1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one?
The canonical SMILES for 1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one is O=C(CN1CCCCC1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one?
The InChIKey is CCIOUTDTJYMMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-12(9-14-8-2-1-3-13(14)17)10-4-6-11(7-5-10)15(18)19/h4-7H,1-3,8-9H2.
What are the key properties of 1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one?
1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one has a molecular weight of 262.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one is sourced from PubChem (CID 62024655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).