ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate

C13H18N4O4 — CID 2809829

IUPACethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H18N4O4/c1-2-21-13(18)10-15-5-7-16(8-6-15)12-4-3-11(9-14-12)17(19)20/h3-4,9H,2,5-8,10H2,1H3
InChIKeyHFSXLOQAOHKFLL-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.67
Rot. Bonds5

About ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate

ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate (PubChem CID 2809829) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate
PubChem CID2809829
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Nameethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H18N4O4/c1-2-21-13(18)10-15-5-7-16(8-6-15)12-4-3-11(9-14-12)17(19)20/h3-4,9H,2,5-8,10H2,1H3
InChIKeyHFSXLOQAOHKFLL-UHFFFAOYSA-N
XLogP0.67
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-Morpholino-5-nitropyridine
CID 96872
5-Nitro-2-piperidinopyridine
CID 97158
2,6-Dimethyl-4-(5-nitropyridin-2-yl)morpholine
CID 2803164
1-(5-Nitropyridin-2-yl)-4-phenylpiperazine
CID 2848979
3,5-Bisnitro-2-(1-piperidinyl)pyridine
CID 616531
N-methyl-2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-N-phenylacetamide
CID 2809415
4-{5-Nitro-3-methyl-2-pyridinyl}morpholine
CID 4183387
4-{4-[4-(3-Nitro-pyridin-2-yl)-piperazin-1-yl]-butyl}-morpholine-3,5-dione
CID 13771041
N-[3-(4-morpholinyl)propyl]-5-nitro-2-pyridinamine
CID 2848698
2,6-Dimethyl-4-(6-nitro-pyridin-3-yl)-morpholine
CID 4780303
3-Nitro-2-(piperidin-1-YL)pyridine
CID 605297
(3-Nitro-pyridin-2-ylamino)-acetic acid
CID 3722651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate (CID 2809829) is ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate?
The InChIKey is HFSXLOQAOHKFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-2-21-13(18)10-15-5-7-16(8-6-15)12-4-3-11(9-14-12)17(19)20/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate?
ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate has a molecular weight of 294.31 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate is sourced from PubChem (CID 2809829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).