methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate

C16H15F3N4O4 — CID 52937322

IUPACmethyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc([N+](=O)[O-])c3c2)CC1
InChIInChI=1S/C16H15F3N4O4/c1-27-15(24)22-4-2-21(3-5-22)11-8-12-13(20-9-11)6-10(16(17,18)19)7-14(12)23(25)26/h6-9H,2-5H2,1H3
InChIKeyHIZGAIQABUEUIJ-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.05
Rot. Bonds2

About methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate

methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate (PubChem CID 52937322) has the molecular formula C16H15F3N4O4 and a molecular weight of 384.31 g/mol. Its IUPAC name is methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate
PubChem CID52937322
Molecular FormulaC16H15F3N4O4
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Namemethyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc([N+](=O)[O-])c3c2)CC1
InChIInChI=1S/C16H15F3N4O4/c1-27-15(24)22-4-2-21(3-5-22)11-8-12-13(20-9-11)6-10(16(17,18)19)7-14(12)23(25)26/h6-9H,2-5H2,1H3
InChIKeyHIZGAIQABUEUIJ-UHFFFAOYSA-N
XLogP3.05
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate (CID 52937322) is methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc([N+](=O)[O-])c3c2)CC1.
What is the InChIKey of methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate?
The InChIKey is HIZGAIQABUEUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4/c1-27-15(24)22-4-2-21(3-5-22)11-8-12-13(20-9-11)6-10(16(17,18)19)7-14(12)23(25)26/h6-9H,2-5H2,1H3.
What are the key properties of methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate?
methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate has a molecular weight of 384.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 52937322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).