1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone

C14H18N2O4 — CID 104613685

IUPAC1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCC(C)(O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10(17)12-9-11(3-4-13(12)16(19)20)15-7-5-14(2,18)6-8-15/h3-4,9,18H,5-8H2,1-2H3
InChIKeyJXIOBUDFWYCZJO-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.15
Rot. Bonds3

About 1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone

1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone (PubChem CID 104613685) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
PubChem CID104613685
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCC(C)(O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10(17)12-9-11(3-4-13(12)16(19)20)15-7-5-14(2,18)6-8-15/h3-4,9,18H,5-8H2,1-2H3
InChIKeyJXIOBUDFWYCZJO-UHFFFAOYSA-N
XLogP2.15
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.15
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

5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
CID 107404900
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
1-(3-iodo-4-nitrophenyl)-4-methylpiperidin-4-ol
CID 103761636
1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 107393045
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone
CID 104613551
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
CID 104613648
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone (CID 104613685) is 1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone is CC(=O)c1cc(N2CCC(C)(O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone?
The InChIKey is JXIOBUDFWYCZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(17)12-9-11(3-4-13(12)16(19)20)15-7-5-14(2,18)6-8-15/h3-4,9,18H,5-8H2,1-2H3.
What are the key properties of 1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone?
1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone has a molecular weight of 278.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).