3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate

C13H12F2N2O3 — CID 14317897

IUPAC3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate
SMILESCCOC(=O)c1c([O-])c2cc(F)c(F)cc2n[n+]1CC
InChIInChI=1S/C13H12F2N2O3/c1-3-17-11(13(19)20-4-2)12(18)7-5-8(14)9(15)6-10(7)16-17/h5-6H,3-4H2,1-2H3
InChIKeyHCXOJPFIYBNLGT-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.07
Rot. Bonds3

About 3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate

3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate (PubChem CID 14317897) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate.

Molecular Properties

Compound Name3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate
PubChem CID14317897
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate
SMILESCCOC(=O)c1c([O-])c2cc(F)c(F)cc2n[n+]1CC
InChIInChI=1S/C13H12F2N2O3/c1-3-17-11(13(19)20-4-2)12(18)7-5-8(14)9(15)6-10(7)16-17/h5-6H,3-4H2,1-2H3
InChIKeyHCXOJPFIYBNLGT-UHFFFAOYSA-N
XLogP1.07
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate?
The IUPAC name of 3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate (CID 14317897) is 3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate.
What is the SMILES notation for 3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate?
The canonical SMILES for 3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate is CCOC(=O)c1c([O-])c2cc(F)c(F)cc2n[n+]1CC.
What is the InChIKey of 3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate?
The InChIKey is HCXOJPFIYBNLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-3-17-11(13(19)20-4-2)12(18)7-5-8(14)9(15)6-10(7)16-17/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate?
3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate has a molecular weight of 282.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate is sourced from PubChem (CID 14317897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).