3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde

C18H17N3O5 — CID 174734865

IUPAC3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde
SMILESO=CC1NCCCC1(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O5/c22-12-17-18(10-1-11-19-17,13-2-6-15(7-3-13)20(23)24)14-4-8-16(9-5-14)21(25)26/h2-9,12,17,19H,1,10-11H2
InChIKeySVKKNEKBKIISLC-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.74
Rot. Bonds5

About 3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde

3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde (PubChem CID 174734865) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde
PubChem CID174734865
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde
SMILESO=CC1NCCCC1(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O5/c22-12-17-18(10-1-11-19-17,13-2-6-15(7-3-13)20(23)24)14-4-8-16(9-5-14)21(25)26/h2-9,12,17,19H,1,10-11H2
InChIKeySVKKNEKBKIISLC-UHFFFAOYSA-N
XLogP2.74
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene
CID 59362303
[1-(4-nitrophenyl)cyclobutyl]carbamic acid
CID 138543925
3-(4-nitrophenyl)spiro[3.3]heptane
CID 175862298
(2S)-2-[(4-nitrophenyl)methyl]azetidine
CID 118903404
2-methyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 10398625
2-[5-ethyl-5-(4-nitrophenyl)piperidin-2-yl]-2-oxoacetaldehyde
CID 174384150
[1-(4-nitrophenyl)cyclopropyl]methanamine
CID 16641700
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
3-ethyl-3-(4-nitrophenyl)pyrrolidin-2-one
CID 118347838
(4-nitrophenyl)-piperidin-2-ylmethanol
CID 68538159
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one
CID 132535562

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde?
The IUPAC name of 3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde (CID 174734865) is 3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde.
What is the SMILES notation for 3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde?
The canonical SMILES for 3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde is O=CC1NCCCC1(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde?
The InChIKey is SVKKNEKBKIISLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c22-12-17-18(10-1-11-19-17,13-2-6-15(7-3-13)20(23)24)14-4-8-16(9-5-14)21(25)26/h2-9,12,17,19H,1,10-11H2.
What are the key properties of 3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde?
3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde has a molecular weight of 355.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde is sourced from PubChem (CID 174734865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).