5-nitro-6-(4-propoxyphenyl)piperidin-2-one

C14H18N2O4 — CID 2927323

IUPAC5-nitro-6-(4-propoxyphenyl)piperidin-2-one
SMILESCCCOc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O4/c1-2-9-20-11-5-3-10(4-6-11)14-12(16(18)19)7-8-13(17)15-14/h3-6,12,14H,2,7-9H2,1H3,(H,15,17)
InChIKeyKVLKACSEXGPRLX-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.07
Rot. Bonds5

About 5-nitro-6-(4-propoxyphenyl)piperidin-2-one

5-nitro-6-(4-propoxyphenyl)piperidin-2-one (PubChem CID 2927323) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-nitro-6-(4-propoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name5-nitro-6-(4-propoxyphenyl)piperidin-2-one
PubChem CID2927323
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name5-nitro-6-(4-propoxyphenyl)piperidin-2-one
SMILESCCCOc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O4/c1-2-9-20-11-5-3-10(4-6-11)14-12(16(18)19)7-8-13(17)15-14/h3-6,12,14H,2,7-9H2,1H3,(H,15,17)
InChIKeyKVLKACSEXGPRLX-UHFFFAOYSA-N
XLogP2.07
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.07
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-Nitro-6-[2-(propan-2-yloxy)phenyl]piperidin-2-one
CID 605192
5-Nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one
CID 2894730
6-(2,5-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 2905926
6-(2,4-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 2926613
6-(2-Ethoxyphenyl)-5-nitropiperidin-2-one
CID 3158354
6-(4-Methoxyphenyl)-5-nitropiperidin-2-one
CID 3158364
6-(3,4-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 317222
(2S)-N-((1R)-2-amino-1-[4-((S)-2-methylbutoxy)phenyl]-ethyl)-2-phenylpropionamide
CID 51354470
(2S)-N-[(1R)-2-(dimethylamino)-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 51355032
(2S)-N-((1R)-2-amino-1-(4-(2-methylpentyloxy)phenyl)ethyl)-2-phenylpropanamide
CID 58466401
(2S)-N-((1R)-2-azido-1-(4-(2-methylpentyloxy)phenyl)ethyl)-2-phenylpropanamide
CID 86658399
6-(2,3-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 317226

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(4-propoxyphenyl)piperidin-2-one?
The IUPAC name of 5-nitro-6-(4-propoxyphenyl)piperidin-2-one (CID 2927323) is 5-nitro-6-(4-propoxyphenyl)piperidin-2-one.
What is the SMILES notation for 5-nitro-6-(4-propoxyphenyl)piperidin-2-one?
The canonical SMILES for 5-nitro-6-(4-propoxyphenyl)piperidin-2-one is CCCOc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1.
What is the InChIKey of 5-nitro-6-(4-propoxyphenyl)piperidin-2-one?
The InChIKey is KVLKACSEXGPRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-9-20-11-5-3-10(4-6-11)14-12(16(18)19)7-8-13(17)15-14/h3-6,12,14H,2,7-9H2,1H3,(H,15,17).
What are the key properties of 5-nitro-6-(4-propoxyphenyl)piperidin-2-one?
5-nitro-6-(4-propoxyphenyl)piperidin-2-one has a molecular weight of 278.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(4-propoxyphenyl)piperidin-2-one is sourced from PubChem (CID 2927323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).