[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol

C12H15ClN2O3 — CID 167440016

IUPAC[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCC(CO)CC2)cc1Cl
InChIInChI=1S/C12H15ClN2O3/c13-11-7-10(1-2-12(11)15(17)18)14-5-3-9(8-16)4-6-14/h1-2,7,9,16H,3-6,8H2
InChIKeyNGRNGRDBQQRHIJ-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.46
Rot. Bonds3

About [1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol

[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol (PubChem CID 167440016) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is [1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol
PubChem CID167440016
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCC(CO)CC2)cc1Cl
InChIInChI=1S/C12H15ClN2O3/c13-11-7-10(1-2-12(11)15(17)18)14-5-3-9(8-16)4-6-14/h1-2,7,9,16H,3-6,8H2
InChIKeyNGRNGRDBQQRHIJ-UHFFFAOYSA-N
XLogP2.46
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.46
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

[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine
CID 169450917
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone
CID 142724024
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
5-[4-(2-aminoethyl)piperidin-1-yl]-2-nitroaniline
CID 106749863
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
CID 112649607
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141
5-[4-(hydroxymethyl)piperidin-1-yl]isoindole-1,3-dione
CID 175936887

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol?
The IUPAC name of [1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol (CID 167440016) is [1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol is O=[N+]([O-])c1ccc(N2CCC(CO)CC2)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol?
The InChIKey is NGRNGRDBQQRHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-11-7-10(1-2-12(11)15(17)18)14-5-3-9(8-16)4-6-14/h1-2,7,9,16H,3-6,8H2.
What are the key properties of [1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol?
[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol has a molecular weight of 270.72 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol is sourced from PubChem (CID 167440016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).