1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one

C13H17N3O4 — CID 86816021

IUPAC1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one
SMILESO=C1C(Nc2ccc([N+](=O)[O-])cc2)CCCN1CCO
InChIInChI=1S/C13H17N3O4/c17-9-8-15-7-1-2-12(13(15)18)14-10-3-5-11(6-4-10)16(19)20/h3-6,12,14,17H,1-2,7-9H2
InChIKeyFHKOZOLQWZETIT-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.99
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one

1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one (PubChem CID 86816021) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one
PubChem CID86816021
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one
SMILESO=C1C(Nc2ccc([N+](=O)[O-])cc2)CCCN1CCO
InChIInChI=1S/C13H17N3O4/c17-9-8-15-7-1-2-12(13(15)18)14-10-3-5-11(6-4-10)16(19)20/h3-6,12,14,17H,1-2,7-9H2
InChIKeyFHKOZOLQWZETIT-UHFFFAOYSA-N
XLogP0.99
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
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

N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide
CID 11786804
cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one
CID 9437050
N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline
CID 53495828
1,2-dimethyl-N-(4-nitrophenyl)piperidin-4-amine
CID 79033555
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
(3R)-3-[(8-fluoroquinazolin-4-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one
CID 100651723
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 43861033
tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
CID 11281209
3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione
CID 19163761
3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75386188
2-(3-amino-2-oxopiperidin-1-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 11449614

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one?
The IUPAC name of 1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one (CID 86816021) is 1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one is O=C1C(Nc2ccc([N+](=O)[O-])cc2)CCCN1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one?
The InChIKey is FHKOZOLQWZETIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-9-8-15-7-1-2-12(13(15)18)14-10-3-5-11(6-4-10)16(19)20/h3-6,12,14,17H,1-2,7-9H2.
What are the key properties of 1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one?
1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one has a molecular weight of 279.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one is sourced from PubChem (CID 86816021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).