1-[(4-nitrophenyl)methyl]piperidin-3-ol

C12H16N2O3 — CID 2838275

IUPAC1-[(4-nitrophenyl)methyl]piperidin-3-ol
SMILESO=[N+]([O-])c1ccc(CN2CCCC(O)C2)cc1
InChIInChI=1S/C12H16N2O3/c15-12-2-1-7-13(9-12)8-10-3-5-11(6-4-10)14(16)17/h3-6,12,15H,1-2,7-9H2
InChIKeyJZGUMNUJINRTOF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.55
Rot. Bonds3

About 1-[(4-nitrophenyl)methyl]piperidin-3-ol

1-[(4-nitrophenyl)methyl]piperidin-3-ol (PubChem CID 2838275) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]piperidin-3-ol
PubChem CID2838275
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-[(4-nitrophenyl)methyl]piperidin-3-ol
SMILESO=[N+]([O-])c1ccc(CN2CCCC(O)C2)cc1
InChIInChI=1S/C12H16N2O3/c15-12-2-1-7-13(9-12)8-10-3-5-11(6-4-10)14(16)17/h3-6,12,15H,1-2,7-9H2
InChIKeyJZGUMNUJINRTOF-UHFFFAOYSA-N
XLogP1.55
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]piperidin-3-ol?
The IUPAC name of 1-[(4-nitrophenyl)methyl]piperidin-3-ol (CID 2838275) is 1-[(4-nitrophenyl)methyl]piperidin-3-ol.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]piperidin-3-ol?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]piperidin-3-ol is O=[N+]([O-])c1ccc(CN2CCCC(O)C2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]piperidin-3-ol?
The InChIKey is JZGUMNUJINRTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-12-2-1-7-13(9-12)8-10-3-5-11(6-4-10)14(16)17/h3-6,12,15H,1-2,7-9H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]piperidin-3-ol?
1-[(4-nitrophenyl)methyl]piperidin-3-ol has a molecular weight of 236.27 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]piperidin-3-ol is sourced from PubChem (CID 2838275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).