1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone

C14H18N2O4 — CID 43421559

IUPAC1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCCCC1CO
InChIInChI=1S/C14H18N2O4/c17-10-12-6-3-4-8-15(12)14(18)9-11-5-1-2-7-13(11)16(19)20/h1-2,5,7,12,17H,3-4,6,8-10H2
InChIKeyJTTCNVTYXRGAEU-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.51
Rot. Bonds4

About 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone

1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 43421559) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID43421559
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCCCC1CO
InChIInChI=1S/C14H18N2O4/c17-10-12-6-3-4-8-15(12)14(18)9-11-5-1-2-7-13(11)16(19)20/h1-2,5,7,12,17H,3-4,6,8-10H2
InChIKeyJTTCNVTYXRGAEU-UHFFFAOYSA-N
XLogP1.51
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
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-(2-hydroxyethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 60743184
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637573
2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634492
N-cyclopropyl-1-[2-(2-nitrophenyl)acetyl]pyrrolidine-2-carboxamide
CID 86924380
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582
1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 22285821
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 42919758
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 47063496
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636222
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone (CID 43421559) is 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is JTTCNVTYXRGAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-10-12-6-3-4-8-15(12)14(18)9-11-5-1-2-7-13(11)16(19)20/h1-2,5,7,12,17H,3-4,6,8-10H2.
What are the key properties of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 278.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 43421559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).