1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone

C14H18N2O4 — CID 103900487

IUPAC1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
SMILESCC1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1O
InChIInChI=1S/C14H18N2O4/c1-10-6-7-15(9-13(10)17)14(18)8-11-4-2-3-5-12(11)16(19)20/h2-5,10,13,17H,6-9H2,1H3
InChIKeySUMIGENSAJUITC-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.37
Rot. Bonds3

About 1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone

1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone (PubChem CID 103900487) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
PubChem CID103900487
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
SMILESCC1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1O
InChIInChI=1S/C14H18N2O4/c1-10-6-7-15(9-13(10)17)14(18)8-11-4-2-3-5-12(11)16(19)20/h2-5,10,13,17H,6-9H2,1H3
InChIKeySUMIGENSAJUITC-UHFFFAOYSA-N
XLogP1.37
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.37
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

4-methyl-1-[2-(2-nitrophenyl)ethyl]piperidin-3-ol
CID 102959518
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 876656
1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 119592640
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 81209298
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 120727725
1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone
CID 99850697
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 102934348
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 102959385
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135
2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629497

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone (CID 103900487) is 1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone is CC1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1O.
What is the InChIKey of 1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone?
The InChIKey is SUMIGENSAJUITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-6-7-15(9-13(10)17)14(18)8-11-4-2-3-5-12(11)16(19)20/h2-5,10,13,17H,6-9H2,1H3.
What are the key properties of 1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone?
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone has a molecular weight of 278.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 103900487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).