3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine

C13H18ClN3O3 — CID 133310064

IUPAC3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine
SMILESCCOCC1CCN(c2ncc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H18ClN3O3/c1-2-20-9-10-3-5-16(6-4-10)13-12(14)7-11(8-15-13)17(18)19/h7-8,10H,2-6,9H2,1H3
InChIKeyCOMFSKZPLXSTFD-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.90
Rot. Bonds5

About 3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine

3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine (PubChem CID 133310064) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine.

Molecular Properties

Compound Name3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine
PubChem CID133310064
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine
SMILESCCOCC1CCN(c2ncc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H18ClN3O3/c1-2-20-9-10-3-5-16(6-4-10)13-12(14)7-11(8-15-13)17(18)19/h7-8,10H,2-6,9H2,1H3
InChIKeyCOMFSKZPLXSTFD-UHFFFAOYSA-N
XLogP2.90
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.90
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'}

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Related Compounds

3-chloro-2-(4-ethenylpiperidin-1-yl)-5-nitropyridine
CID 133309524
3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 133309442
N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide
CID 133304647
4-(3-chloro-5-nitro-2-pyridinyl)-2-methylthiomorpholine
CID 56806367
1-(3-chloro-5-nitro-2-pyridinyl)-3-methylpiperidin-3-ol
CID 103878214
2-(4-ethylpiperidin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935223
1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-ol
CID 62477755
3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine
CID 133377369
2-[4-(2-methylpropyl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133363039
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine
CID 133453194
methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate
CID 103867369

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine?
The IUPAC name of 3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine (CID 133310064) is 3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine.
What is the SMILES notation for 3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine?
The canonical SMILES for 3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine is CCOCC1CCN(c2ncc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine?
The InChIKey is COMFSKZPLXSTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-2-20-9-10-3-5-16(6-4-10)13-12(14)7-11(8-15-13)17(18)19/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine?
3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine has a molecular weight of 299.76 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine is sourced from PubChem (CID 133310064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).