2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde

C15H18N2O4 — CID 174384150

IUPAC2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde
SMILESCCC1(c2ccc([N+](=O)[O-])cc2)CCC(C(=O)C=O)NC1
InChIInChI=1S/C15H18N2O4/c1-2-15(8-7-13(16-10-15)14(19)9-18)11-3-5-12(6-4-11)17(20)21/h3-6,9,13,16H,2,7-8,10H2,1H3
InChIKeyKHMPNTJZOWFIED-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.76
Rot. Bonds5

About 2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde

2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde (PubChem CID 174384150) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde
PubChem CID174384150
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde
SMILESCCC1(c2ccc([N+](=O)[O-])cc2)CCC(C(=O)C=O)NC1
InChIInChI=1S/C15H18N2O4/c1-2-15(8-7-13(16-10-15)14(19)9-18)11-3-5-12(6-4-11)17(20)21/h3-6,9,13,16H,2,7-8,10H2,1H3
InChIKeyKHMPNTJZOWFIED-UHFFFAOYSA-N
XLogP1.76
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(4-nitrophenyl)aziridin-2-yl]methanol
CID 142235254
1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene
CID 59362303
[4-(4-nitrophenyl)oxan-4-yl]methanamine
CID 16641709
[1-(4-nitrophenyl)cyclopropyl]methanamine
CID 16641700
3-ethyl-3-(4-nitrophenyl)pyrrolidin-2-one
CID 118347838
3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde
CID 174734865
[4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone
CID 101241752
3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63140077
1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene
CID 804648
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
[1-(4-nitrophenyl)cyclobutyl]carbamic acid
CID 138543925
3-methyl-3-[(4-nitrophenyl)methoxy]azetidine
CID 83067251

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde (CID 174384150) is 2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde is CCC1(c2ccc([N+](=O)[O-])cc2)CCC(C(=O)C=O)NC1.
What is the InChIKey of 2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde?
The InChIKey is KHMPNTJZOWFIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-15(8-7-13(16-10-15)14(19)9-18)11-3-5-12(6-4-11)17(20)21/h3-6,9,13,16H,2,7-8,10H2,1H3.
What are the key properties of 2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde?
2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde has a molecular weight of 290.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174384150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).