N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide

C13H17ClN4O3 — CID 102736823

IUPACN-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(c2nc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClN4O3/c1-9(19)15-8-10-4-6-17(7-5-10)13-11(18(20)21)2-3-12(14)16-13/h2-3,10H,4-8H2,1H3,(H,15,19)
InChIKeyYKOVLGFQMLMDBN-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.00
Rot. Bonds4

About N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide

N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide (PubChem CID 102736823) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide
PubChem CID102736823
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC NameN-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(c2nc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClN4O3/c1-9(19)15-8-10-4-6-17(7-5-10)13-11(18(20)21)2-3-12(14)16-13/h2-3,10H,4-8H2,1H3,(H,15,19)
InChIKeyYKOVLGFQMLMDBN-UHFFFAOYSA-N
XLogP2.00
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-3-nitro-2-pyridinyl)-N,N-dimethylpyrrolidin-3-amine
CID 55158602
1-[1-(6-methoxy-3-nitro-2-pyridinyl)piperidin-4-yl]-N-methylmethanamine
CID 115323244
6-chloro-2-(3-methoxy-4-methylpiperidin-1-yl)-3-nitropyridine
CID 102963203
6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404163
6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine
CID 79180812
N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
CID 55828579
[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]methanamine
CID 81135913
1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine
CID 62775570
(2S,6R)-4-(6-chloro-3-nitro-2-pyridinyl)-2,6-dimethylmorpholine
CID 104959790
2-[1-[6-(methylamino)-3-nitro-2-pyridinyl]pyrrolidin-3-yl]ethanol
CID 114802883
[6-(4-ethoxypiperidin-1-yl)-5-nitro-2-pyridinyl]hydrazine
CID 80898026
6-(4-ethylpiperidin-1-yl)-5-nitro-N-propylpyridin-2-amine
CID 80778654

Frequently Asked Questions

What is the IUPAC name of N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide (CID 102736823) is N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(c2nc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide?
The InChIKey is YKOVLGFQMLMDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-9(19)15-8-10-4-6-17(7-5-10)13-11(18(20)21)2-3-12(14)16-13/h2-3,10H,4-8H2,1H3,(H,15,19).
What are the key properties of N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide?
N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide has a molecular weight of 312.76 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 102736823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).