1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one

C17H23N3O4 — CID 71145347

IUPAC1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one
SMILESO=C1CCCCN1C1CCN(c2ccc(CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N3O4/c21-12-13-4-5-15(16(11-13)20(23)24)18-9-6-14(7-10-18)19-8-2-1-3-17(19)22/h4-5,11,14,21H,1-3,6-10,12H2
InChIKeyXSBCOBRUPFHQDA-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.07
Rot. Bonds4

About 1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one

1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one (PubChem CID 71145347) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one
PubChem CID71145347
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one
SMILESO=C1CCCCN1C1CCN(c2ccc(CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N3O4/c21-12-13-4-5-15(16(11-13)20(23)24)18-9-6-14(7-10-18)19-8-2-1-3-17(19)22/h4-5,11,14,21H,1-3,6-10,12H2
InChIKeyXSBCOBRUPFHQDA-UHFFFAOYSA-N
XLogP2.07
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one?
The IUPAC name of 1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one (CID 71145347) is 1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one?
The canonical SMILES for 1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one is O=C1CCCCN1C1CCN(c2ccc(CO)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one?
The InChIKey is XSBCOBRUPFHQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-12-13-4-5-15(16(11-13)20(23)24)18-9-6-14(7-10-18)19-8-2-1-3-17(19)22/h4-5,11,14,21H,1-3,6-10,12H2.
What are the key properties of 1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one?
1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one has a molecular weight of 333.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 71145347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).