[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate

C12H13F3N4O4 — CID 68696436

IUPAC[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(OC(=O)C(F)(F)F)n2)CC1
InChIInChI=1S/C12H13F3N4O4/c1-17-4-6-18(7-5-17)9-3-2-8(19(21)22)10(16-9)23-11(20)12(13,14)15/h2-3H,4-7H2,1H3
InChIKeyOIFBVTMLUAMJOR-UHFFFAOYSA-N
MW334.25 g/mol
LogP1.21
Rot. Bonds3

About [6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate

[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 68696436) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is [6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate
PubChem CID68696436
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(OC(=O)C(F)(F)F)n2)CC1
InChIInChI=1S/C12H13F3N4O4/c1-17-4-6-18(7-5-17)9-3-2-8(19(21)22)10(16-9)23-11(20)12(13,14)15/h2-3H,4-7H2,1H3
InChIKeyOIFBVTMLUAMJOR-UHFFFAOYSA-N
XLogP1.21
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 51.21
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 [6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate (CID 68696436) is [6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate is CN1CCN(c2ccc([N+](=O)[O-])c(OC(=O)C(F)(F)F)n2)CC1.
What is the InChIKey of [6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate?
The InChIKey is OIFBVTMLUAMJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O4/c1-17-4-6-18(7-5-17)9-3-2-8(19(21)22)10(16-9)23-11(20)12(13,14)15/h2-3H,4-7H2,1H3.
What are the key properties of [6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate?
[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 334.25 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68696436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).