1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone

C14H18N2O4 — CID 115871453

IUPAC1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC(C)(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-10(17)11-4-5-12(13(8-11)16(19)20)15-7-3-6-14(2,18)9-15/h4-5,8,18H,3,6-7,9H2,1-2H3
InChIKeyQYTDXZGAPAFZHX-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.15
Rot. Bonds3

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

1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone (PubChem CID 115871453) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
PubChem CID115871453
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC(C)(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-10(17)11-4-5-12(13(8-11)16(19)20)15-7-3-6-14(2,18)9-15/h4-5,8,18H,3,6-7,9H2,1-2H3
InChIKeyQYTDXZGAPAFZHX-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

1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
N-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzamide
CID 133410674
1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343728
1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone
CID 133479228
4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide
CID 133481095
1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone
CID 133379432
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
(3aS,6aR)-2-(4-acetyl-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063466
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343726
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone (CID 115871453) is 1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCCC(C)(O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone?
The InChIKey is QYTDXZGAPAFZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(17)11-4-5-12(13(8-11)16(19)20)15-7-3-6-14(2,18)9-15/h4-5,8,18H,3,6-7,9H2,1-2H3.
What are the key properties of 1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone?
1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-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-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone is sourced from PubChem (CID 115871453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).