6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid

C14H10F3NO3 — CID 21289047

IUPAC6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCC1(c2[nH]c3c(F)c(F)c(F)cc3c(=O)c2C(=O)O)CC1
InChIInChI=1S/C14H10F3NO3/c1-14(2-3-14)12-7(13(20)21)11(19)5-4-6(15)8(16)9(17)10(5)18-12/h4H,2-3H2,1H3,(H,18,19)(H,20,21)
InChIKeyPHSVFELUEWSYPN-UHFFFAOYSA-N
MW297.23 g/mol
LogP2.70
Rot. Bonds2

About 6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid

6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 21289047) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID21289047
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCC1(c2[nH]c3c(F)c(F)c(F)cc3c(=O)c2C(=O)O)CC1
InChIInChI=1S/C14H10F3NO3/c1-14(2-3-14)12-7(13(20)21)11(19)5-4-6(15)8(16)9(17)10(5)18-12/h4H,2-3H2,1H3,(H,18,19)(H,20,21)
InChIKeyPHSVFELUEWSYPN-UHFFFAOYSA-N
XLogP2.70
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one
CID 59457959
6,7-difluoro-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 11806724
1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 23043249
6-fluoro-2-methyl-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylic acid
CID 10380367
1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 142633412
7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 70494237
6,7-difluoro-8-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid
CID 14455621
6,7,8-trifluoro-2-oxo-1H-quinoline-3-carboxylic acid
CID 22690298
6,7,8-trifluoro-1H-3,1-benzoxazine-2,4-dione
CID 63109413
ethyl 6,7,8-trifluoro-2-methyl-4-oxo-1H-cinnolin-2-ium-3-carboxylate
CID 14317891
5,6-difluoro-2-methyl-1H-indole-3-carboxylic acid
CID 105464701
6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid
CID 10714849

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid (CID 21289047) is 6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid is CC1(c2[nH]c3c(F)c(F)c(F)cc3c(=O)c2C(=O)O)CC1.
What is the InChIKey of 6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is PHSVFELUEWSYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c1-14(2-3-14)12-7(13(20)21)11(19)5-4-6(15)8(16)9(17)10(5)18-12/h4H,2-3H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid?
6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 297.23 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 21289047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).