2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol

C13H18N2O4 — CID 782309

IUPAC2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol
SMILESCOc1cc([N+](=O)[O-])cc(CN2CCCCC2)c1O
InChIInChI=1S/C13H18N2O4/c1-19-12-8-11(15(17)18)7-10(13(12)16)9-14-5-3-2-4-6-14/h7-8,16H,2-6,9H2,1H3
InChIKeyDAMYJOMWLBMUCP-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.29
Rot. Bonds4

About 2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol

2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol (PubChem CID 782309) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol
PubChem CID782309
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol
SMILESCOc1cc([N+](=O)[O-])cc(CN2CCCCC2)c1O
InChIInChI=1S/C13H18N2O4/c1-19-12-8-11(15(17)18)7-10(13(12)16)9-14-5-3-2-4-6-14/h7-8,16H,2-6,9H2,1H3
InChIKeyDAMYJOMWLBMUCP-UHFFFAOYSA-N
XLogP2.29
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.29
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 2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol?
The IUPAC name of 2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol (CID 782309) is 2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol.
What is the SMILES notation for 2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol?
The canonical SMILES for 2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol is COc1cc([N+](=O)[O-])cc(CN2CCCCC2)c1O.
What is the InChIKey of 2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol?
The InChIKey is DAMYJOMWLBMUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-12-8-11(15(17)18)7-10(13(12)16)9-14-5-3-2-4-6-14/h7-8,16H,2-6,9H2,1H3.
What are the key properties of 2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol?
2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol has a molecular weight of 266.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-6-(piperidin-1-ylmethyl)phenol is sourced from PubChem (CID 782309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).