methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate

C12H16N4O4 — CID 47027590

IUPACmethyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C12H16N4O4/c1-20-12(17)9-14-4-6-15(7-5-14)10-2-3-11(13-8-10)16(18)19/h2-3,8H,4-7,9H2,1H3
InChIKeyJMRMSZGFKKAMED-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.28
Rot. Bonds4

About methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate

methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate (PubChem CID 47027590) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
PubChem CID47027590
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Namemethyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C12H16N4O4/c1-20-12(17)9-14-4-6-15(7-5-14)10-2-3-11(13-8-10)16(18)19/h2-3,8H,4-7,9H2,1H3
InChIKeyJMRMSZGFKKAMED-UHFFFAOYSA-N
XLogP0.28
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.28
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate (CID 47027590) is methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(c2ccc([N+](=O)[O-])nc2)CC1.
What is the InChIKey of methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate?
The InChIKey is JMRMSZGFKKAMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-20-12(17)9-14-4-6-15(7-5-14)10-2-3-11(13-8-10)16(18)19/h2-3,8H,4-7,9H2,1H3.
What are the key properties of methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate?
methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate has a molecular weight of 280.28 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate is sourced from PubChem (CID 47027590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).