2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde

C12H13FN2O4 — CID 118226374

IUPAC2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])c(N2CCC(O)CC2)cc1F
InChIInChI=1S/C12H13FN2O4/c13-10-6-11(14-3-1-9(17)2-4-14)12(15(18)19)5-8(10)7-16/h5-7,9,17H,1-4H2
InChIKeyRJJUDTLKVVDXQW-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.51
Rot. Bonds3

About 2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde

2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde (PubChem CID 118226374) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde
PubChem CID118226374
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])c(N2CCC(O)CC2)cc1F
InChIInChI=1S/C12H13FN2O4/c13-10-6-11(14-3-1-9(17)2-4-14)12(15(18)19)5-8(10)7-16/h5-7,9,17H,1-4H2
InChIKeyRJJUDTLKVVDXQW-UHFFFAOYSA-N
XLogP1.51
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.51
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-5-nitro-4-pyrrolidin-1-ylbenzaldehyde
CID 118226277
1-(5-fluoro-4-iodo-2-nitrophenyl)pyrrolidin-3-ol
CID 66101666
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol
CID 126668044
3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde
CID 19094720
1-(5-fluoro-4-iodo-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 102959237
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
CID 79610111
(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol
CID 107225312
2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde
CID 171015249
N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide
CID 44629877
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde?
The IUPAC name of 2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde (CID 118226374) is 2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde?
The canonical SMILES for 2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])c(N2CCC(O)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde?
The InChIKey is RJJUDTLKVVDXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c13-10-6-11(14-3-1-9(17)2-4-14)12(15(18)19)5-8(10)7-16/h5-7,9,17H,1-4H2.
What are the key properties of 2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde?
2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde has a molecular weight of 268.24 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde is sourced from PubChem (CID 118226374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).