5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one

C14H18N2O6 — CID 2894730

IUPAC5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one
SMILESCOc1ccc(C2NC(=O)CCC2[N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C14H18N2O6/c1-20-10-6-4-8(13(21-2)14(10)22-3)12-9(16(18)19)5-7-11(17)15-12/h4,6,9,12H,5,7H2,1-3H3,(H,15,17)
InChIKeyCEPAIOWRPDKZQP-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.31
Rot. Bonds5

About 5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one

5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one (PubChem CID 2894730) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one
PubChem CID2894730
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one
SMILESCOc1ccc(C2NC(=O)CCC2[N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C14H18N2O6/c1-20-10-6-4-8(13(21-2)14(10)22-3)12-9(16(18)19)5-7-11(17)15-12/h4,6,9,12H,5,7H2,1-3H3,(H,15,17)
InChIKeyCEPAIOWRPDKZQP-UHFFFAOYSA-N
XLogP1.31
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(2,5-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 2905926
6-(2,4-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 2926613
6-(4-Methoxyphenyl)-5-nitropiperidin-2-one
CID 3158364
6-(3,4-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 317222
6-(1,3-Benzodioxol-5-yl)-5-nitropiperidin-2-one
CID 2891914
6-(2,3-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 317226
6-(3-Methoxyphenyl)-5-nitropiperidin-2-one
CID 544460
5-Nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 2731609
6-(2-Methoxyphenyl)-5-nitropiperidin-2-one
CID 2731813
5-Nitro-6-(4-propoxyphenyl)piperidin-2-one
CID 2927323
6-(4-Ethoxyphenyl)-5-nitropiperidin-2-one
CID 2936991
(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one
CID 127033562

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one?
The IUPAC name of 5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one (CID 2894730) is 5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one.
What is the SMILES notation for 5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one?
The canonical SMILES for 5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one is COc1ccc(C2NC(=O)CCC2[N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of 5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one?
The InChIKey is CEPAIOWRPDKZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-20-10-6-4-8(13(21-2)14(10)22-3)12-9(16(18)19)5-7-11(17)15-12/h4,6,9,12H,5,7H2,1-3H3,(H,15,17).
What are the key properties of 5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one?
5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one has a molecular weight of 310.31 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one is sourced from PubChem (CID 2894730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).