3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde

C12H14N2O4 — CID 19094720

IUPAC3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde
SMILESO=Cc1cccc(N2CCC(O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c15-8-9-2-1-3-11(12(9)14(17)18)13-6-4-10(16)5-7-13/h1-3,8,10,16H,4-7H2
InChIKeyYBQAWRYVNMKOIJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.37
Rot. Bonds3

About 3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde

3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde (PubChem CID 19094720) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde
PubChem CID19094720
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde
SMILESO=Cc1cccc(N2CCC(O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c15-8-9-2-1-3-11(12(9)14(17)18)13-6-4-10(16)5-7-13/h1-3,8,10,16H,4-7H2
InChIKeyYBQAWRYVNMKOIJ-UHFFFAOYSA-N
XLogP1.37
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde
CID 118226374
1-(3-hydrazinyl-2-nitrophenyl)pyrrolidin-3-ol
CID 80919019
(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol
CID 113423410
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
1-(2-methanehydrazonoylphenyl)piperidin-4-ol
CID 168529120
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828
2-nitro-3-sulfanylbenzaldehyde
CID 89138757
1-(3-fluoro-2-nitrophenyl)-4-(4-fluorophenoxy)piperidine
CID 133345786
2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde
CID 87381804
1-(3-methoxy-2-nitrophenyl)piperidin-3-ol
CID 113393178
1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol
CID 126668044

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde?
The IUPAC name of 3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde (CID 19094720) is 3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde.
What is the SMILES notation for 3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde?
The canonical SMILES for 3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde is O=Cc1cccc(N2CCC(O)CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde?
The InChIKey is YBQAWRYVNMKOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-8-9-2-1-3-11(12(9)14(17)18)13-6-4-10(16)5-7-13/h1-3,8,10,16H,4-7H2.
What are the key properties of 3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde?
3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde has a molecular weight of 250.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde is sourced from PubChem (CID 19094720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).