2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone

C13H16N2O4 — CID 62036971

IUPAC2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone
SMILESO=C(CN1CCCC(O)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4/c16-12-5-2-6-14(8-12)9-13(17)10-3-1-4-11(7-10)15(18)19/h1,3-4,7,12,16H,2,5-6,8-9H2
InChIKeyIPALXXDVQZIVCX-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.23
Rot. Bonds4

About 2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone

2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone (PubChem CID 62036971) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone
PubChem CID62036971
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone
SMILESO=C(CN1CCCC(O)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4/c16-12-5-2-6-14(8-12)9-13(17)10-3-1-4-11(7-10)15(18)19/h1,3-4,7,12,16H,2,5-6,8-9H2
InChIKeyIPALXXDVQZIVCX-UHFFFAOYSA-N
XLogP1.23
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
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-methoxyphenyl)ethanone
CID 56829037
2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one
CID 114509699
1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one
CID 173279426
1-(3-nitrophenyl)piperidin-3-ol
CID 60981138
4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366431
2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
CID 63115450
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63004144
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone (CID 62036971) is 2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone is O=C(CN1CCCC(O)C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone?
The InChIKey is IPALXXDVQZIVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-12-5-2-6-14(8-12)9-13(17)10-3-1-4-11(7-10)15(18)19/h1,3-4,7,12,16H,2,5-6,8-9H2.
What are the key properties of 2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone?
2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone has a molecular weight of 264.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 62036971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).