ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate

C12H10F3N2O3+ — CID 14317891

IUPACethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(F)c(F)c(F)c2[nH][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/p+1
InChIKeyBTUVQEKGDNFXQK-UHFFFAOYSA-O
MW287.22 g/mol
LogP0.95
Rot. Bonds2

About ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate

ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate (PubChem CID 14317891) has the molecular formula C12H10F3N2O3+ and a molecular weight of 287.22 g/mol. Its IUPAC name is ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate
PubChem CID14317891
Molecular FormulaC12H10F3N2O3+
Molecular Weight287.22 g/mol
Exact Mass287.06
IUPAC Nameethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(F)c(F)c(F)c2[nH][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/p+1
InChIKeyBTUVQEKGDNFXQK-UHFFFAOYSA-O
XLogP0.95
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-6,7,8-trifluoro-2-methylcinnolin-2-ium-4-olate
CID 14317890
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 2,3,5-trifluoro-6-hydroxybenzoate
CID 131479608
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one
CID 59457959
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 6,7,8-trifluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 11723198
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate?
The IUPAC name of ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate (CID 14317891) is ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate.
What is the SMILES notation for ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate?
The canonical SMILES for ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate is CCOC(=O)c1c(=O)c2cc(F)c(F)c(F)c2[nH][n+]1C.
What is the InChIKey of ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate?
The InChIKey is BTUVQEKGDNFXQK-UHFFFAOYSA-O. 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/p+1.
What are the key properties of ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate?
ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate has a molecular weight of 287.22 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate is sourced from PubChem (CID 14317891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).