2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine

C17H19N3O3 — CID 2728021

IUPAC2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine
SMILESCOc1ccccc1C1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C17H19N3O3/c1-23-16-5-3-2-4-15(16)13-8-10-19(11-9-13)17-7-6-14(12-18-17)20(21)22/h2-7,12-13H,8-11H2,1H3
InChIKeyKQHHPRLLPPKMLV-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.38
Rot. Bonds4

About 2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine

2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine (PubChem CID 2728021) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine
PubChem CID2728021
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine
SMILESCOc1ccccc1C1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C17H19N3O3/c1-23-16-5-3-2-4-15(16)13-8-10-19(11-9-13)17-7-6-14(12-18-17)20(21)22/h2-7,12-13H,8-11H2,1H3
InChIKeyKQHHPRLLPPKMLV-UHFFFAOYSA-N
XLogP3.38
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
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'}

Analyze 2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine (CID 2728021) is 2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine is COc1ccccc1C1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine?
The InChIKey is KQHHPRLLPPKMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-23-16-5-3-2-4-15(16)13-8-10-19(11-9-13)17-7-6-14(12-18-17)20(21)22/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine?
2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine has a molecular weight of 313.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitropyridine is sourced from PubChem (CID 2728021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).