2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol

C14H20N2O4 — CID 2845936

IUPAC2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol
SMILESCOc1cc(CN2CCCC(C)C2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H20N2O4/c1-10-4-3-5-15(8-10)9-11-6-12(16(18)19)14(17)13(7-11)20-2/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyYNJCROCXSWJEJP-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.54
Rot. Bonds4

About 2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol

2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol (PubChem CID 2845936) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol.

Molecular Properties

Compound Name2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol
PubChem CID2845936
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol
SMILESCOc1cc(CN2CCCC(C)C2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H20N2O4/c1-10-4-3-5-15(8-10)9-11-6-12(16(18)19)14(17)13(7-11)20-2/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyYNJCROCXSWJEJP-UHFFFAOYSA-N
XLogP2.54
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol?
The IUPAC name of 2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol (CID 2845936) is 2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol.
What is the SMILES notation for 2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol?
The canonical SMILES for 2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol is COc1cc(CN2CCCC(C)C2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol?
The InChIKey is YNJCROCXSWJEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10-4-3-5-15(8-10)9-11-6-12(16(18)19)14(17)13(7-11)20-2/h6-7,10,17H,3-5,8-9H2,1-2H3.
What are the key properties of 2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol?
2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol has a molecular weight of 280.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]-6-nitrophenol is sourced from PubChem (CID 2845936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).