methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate

C14H6F9IN2O2 — CID 132819465

IUPACmethyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(I)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1
InChIInChI=1S/C14H6F9IN2O2/c1-28-10(27)5-2-3-6-7(4-5)25-8(9(24)26-6)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-4H,1H3
InChIKeyZAEOUGUYZBJCGA-UHFFFAOYSA-N
MW532.10 g/mol
LogP4.95
Rot. Bonds4

About methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate

methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate (PubChem CID 132819465) has the molecular formula C14H6F9IN2O2 and a molecular weight of 532.10 g/mol. Its IUPAC name is methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate
PubChem CID132819465
Molecular FormulaC14H6F9IN2O2
Molecular Weight532.10 g/mol
Exact Mass531.93
IUPAC Namemethyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(I)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1
InChIInChI=1S/C14H6F9IN2O2/c1-28-10(27)5-2-3-6-7(4-5)25-8(9(24)26-6)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-4H,1H3
InChIKeyZAEOUGUYZBJCGA-UHFFFAOYSA-N
XLogP4.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.10
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate with MolForge

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Related Compounds

methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate
CID 20821271
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
CID 71320857
methyl phenazine-2-carboxylate
CID 617185
methyl 7-chlorophenazine-2-carboxylate
CID 154715967
methyl 2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylate
CID 5127751
methyl 5,6-dioxobenzo[a]phenazine-9-carboxylate
CID 90240452
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
methyl 2-chloroquinoxaline-6-carboxylate
CID 131395472
dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate
CID 9456451
methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
CID 146011064
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
methyl 4-formyl-3-iodobenzoate
CID 131403378

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate (CID 132819465) is methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(I)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1.
What is the InChIKey of methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate?
The InChIKey is ZAEOUGUYZBJCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F9IN2O2/c1-28-10(27)5-2-3-6-7(4-5)25-8(9(24)26-6)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-4H,1H3.
What are the key properties of methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate?
methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate has a molecular weight of 532.10 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 132819465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).