4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol

C16H19N3O3 — CID 56801815

IUPAC4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(CN2CCC(n3cccc3)CC2)c1
InChIInChI=1S/C16H19N3O3/c20-16-4-3-15(19(21)22)11-13(16)12-17-9-5-14(6-10-17)18-7-1-2-8-18/h1-4,7-8,11,14,20H,5-6,9-10,12H2
InChIKeyZEYHTWCJYPDDBI-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.94
Rot. Bonds4

About 4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol

4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol (PubChem CID 56801815) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol
PubChem CID56801815
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(CN2CCC(n3cccc3)CC2)c1
InChIInChI=1S/C16H19N3O3/c20-16-4-3-15(19(21)22)11-13(16)12-17-9-5-14(6-10-17)18-7-1-2-8-18/h1-4,7-8,11,14,20H,5-6,9-10,12H2
InChIKeyZEYHTWCJYPDDBI-UHFFFAOYSA-N
XLogP2.94
TPSA71.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol?
The IUPAC name of 4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol (CID 56801815) is 4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol.
What is the SMILES notation for 4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol?
The canonical SMILES for 4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol is O=[N+]([O-])c1ccc(O)c(CN2CCC(n3cccc3)CC2)c1.
What is the InChIKey of 4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol?
The InChIKey is ZEYHTWCJYPDDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-16-4-3-15(19(21)22)11-13(16)12-17-9-5-14(6-10-17)18-7-1-2-8-18/h1-4,7-8,11,14,20H,5-6,9-10,12H2.
What are the key properties of 4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol?
4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol has a molecular weight of 301.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol is sourced from PubChem (CID 56801815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).