3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate

C12H9F3N2O3 — CID 14317890

IUPAC3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate
SMILESCCOC(=O)c1c([O-])c2cc(F)c(F)c(F)c2n[n+]1C
InChIInChI=1S/C12H9F3N2O3/c1-3-20-12(19)10-11(18)5-4-6(13)7(14)8(15)9(5)16-17(10)2/h4H,3H2,1-2H3
InChIKeyBTUVQEKGDNFXQK-UHFFFAOYSA-N
MW286.21 g/mol
LogP0.73
Rot. Bonds2

About 3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate

3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate (PubChem CID 14317890) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate.

Molecular Properties

Compound Name3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate
PubChem CID14317890
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate
SMILESCCOC(=O)c1c([O-])c2cc(F)c(F)c(F)c2n[n+]1C
InChIInChI=1S/C12H9F3N2O3/c1-3-20-12(19)10-11(18)5-4-6(13)7(14)8(15)9(5)16-17(10)2/h4H,3H2,1-2H3
InChIKeyBTUVQEKGDNFXQK-UHFFFAOYSA-N
XLogP0.73
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-ethoxycarbonyl-2-ethyl-6,7-difluorocinnolin-2-ium-4-olate
CID 14317897
ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate
CID 14317891
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 2,3,5-trifluoro-6-hydroxybenzoate
CID 131479608
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
2-ethoxycarbonyl-6-fluoroquinolin-4-olate
CID 51421181
ethyl 6-(difluoromethyl)-4,5-difluoropyridine-2-carboxylate
CID 134677164
ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate
CID 141419828
ethyl N-(5,6,7-trifluoro-3-methoxyquinoxalin-2-yl)carbamate
CID 142709307
ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate
CID 25094102

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate?
The IUPAC name of 3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate (CID 14317890) is 3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate.
What is the SMILES notation for 3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate?
The canonical SMILES for 3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate is CCOC(=O)c1c([O-])c2cc(F)c(F)c(F)c2n[n+]1C.
What is the InChIKey of 3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate?
The InChIKey is BTUVQEKGDNFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-3-20-12(19)10-11(18)5-4-6(13)7(14)8(15)9(5)16-17(10)2/h4H,3H2,1-2H3.
What are the key properties of 3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate?
3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate has a molecular weight of 286.21 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate is sourced from PubChem (CID 14317890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).