methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate

C13H16ClN3O4 — CID 103867369

IUPACmethyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H16ClN3O4/c1-21-12(18)7-9-4-2-3-5-16(9)13-11(14)6-10(8-15-13)17(19)20/h6,8-9H,2-5,7H2,1H3
InChIKeyGOTRQQKNHSIRKQ-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate

methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate (PubChem CID 103867369) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate
PubChem CID103867369
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Namemethyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H16ClN3O4/c1-21-12(18)7-9-4-2-3-5-16(9)13-11(14)6-10(8-15-13)17(19)20/h6,8-9H,2-5,7H2,1H3
InChIKeyGOTRQQKNHSIRKQ-UHFFFAOYSA-N
XLogP2.57
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]methyl]benzamide
CID 133342411
3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine
CID 133377369
methyl 2-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]acetate
CID 62006652
methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate
CID 62590506
methyl 2-[1-(3-methylpyrazin-2-yl)piperidin-2-yl]acetate
CID 83063502
[1-(3-bromo-5-nitro-2-pyridinyl)piperidin-2-yl]methanol
CID 79523718
methyl 2-[1-(6-methoxypyrimidin-4-yl)piperidin-2-yl]acetate
CID 66318081
methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate
CID 118878120
1-(3-methyl-5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 62477365
5-chloro-6-(2-ethylazepan-1-yl)pyridine-3-carboxylic acid
CID 104690120
3-[1-(3-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]propan-1-ol
CID 62477248
N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492531

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate (CID 103867369) is methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1c1ncc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate?
The InChIKey is GOTRQQKNHSIRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-21-12(18)7-9-4-2-3-5-16(9)13-11(14)6-10(8-15-13)17(19)20/h6,8-9H,2-5,7H2,1H3.
What are the key properties of methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate?
methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate has a molecular weight of 313.74 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate is sourced from PubChem (CID 103867369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).