(3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone

C15H20N2O4 — CID 103280777

IUPAC(3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)C(C)N(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1
InChIInChI=1S/C15H20N2O4/c1-9-6-10(2)11(3)16(8-9)15(19)12-4-5-13(17(20)21)14(18)7-12/h4-5,7,9-11,18H,6,8H2,1-3H3
InChIKeyCPUZNLYMQPMOTI-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.81
Rot. Bonds2

About (3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone

(3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone (PubChem CID 103280777) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
PubChem CID103280777
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)C(C)N(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1
InChIInChI=1S/C15H20N2O4/c1-9-6-10(2)11(3)16(8-9)15(19)12-4-5-13(17(20)21)14(18)7-12/h4-5,7,9-11,18H,6,8H2,1-3H3
InChIKeyCPUZNLYMQPMOTI-UHFFFAOYSA-N
XLogP2.81
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.81
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

(5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 107076691
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
CID 103713639
[(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 99695566
(4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 107036405
(3-iodophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114593400
(2,6-dihydroxyphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 107689677
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(4-hydrazinyl-3-methylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114596631
(3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 113358548
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 103747814

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The IUPAC name of (3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone (CID 103280777) is (3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The canonical SMILES for (3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone is CC1CC(C)C(C)N(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1.
What is the InChIKey of (3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The InChIKey is CPUZNLYMQPMOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9-6-10(2)11(3)16(8-9)15(19)12-4-5-13(17(20)21)14(18)7-12/h4-5,7,9-11,18H,6,8H2,1-3H3.
What are the key properties of (3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
(3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone has a molecular weight of 292.34 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 103280777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).