1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid

C13H9F3N2O5 — CID 21460303

IUPAC1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
SMILESNC(=O)OCCn1cc(C(=O)O)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C13H9F3N2O5/c14-7-3-5-10(9(16)8(7)15)18(1-2-23-13(17)22)4-6(11(5)19)12(20)21/h3-4H,1-2H2,(H2,17,22)(H,20,21)
InChIKeyAAHOKUHTMZUBCP-UHFFFAOYSA-N
MW330.22 g/mol
LogP1.21
Rot. Bonds4

About 1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid

1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 21460303) has the molecular formula C13H9F3N2O5 and a molecular weight of 330.22 g/mol. Its IUPAC name is 1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID21460303
Molecular FormulaC13H9F3N2O5
Molecular Weight330.22 g/mol
Exact Mass330.05
IUPAC Name1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
SMILESNC(=O)OCCn1cc(C(=O)O)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C13H9F3N2O5/c14-7-3-5-10(9(16)8(7)15)18(1-2-23-13(17)22)4-6(11(5)19)12(20)21/h3-4H,1-2H2,(H2,17,22)(H,20,21)
InChIKeyAAHOKUHTMZUBCP-UHFFFAOYSA-N
XLogP1.21
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 82252176
6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 22840174
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
6,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 19908251
6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid
CID 58277198
6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid
CID 56696331
1-[2-(dimethylamino)ethyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 82251641
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid
CID 102466718
7-(2-amino-2-oxoethyl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14422912

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid (CID 21460303) is 1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid is NC(=O)OCCn1cc(C(=O)O)c(=O)c2cc(F)c(F)c(F)c21.
What is the InChIKey of 1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AAHOKUHTMZUBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O5/c14-7-3-5-10(9(16)8(7)15)18(1-2-23-13(17)22)4-6(11(5)19)12(20)21/h3-4H,1-2H2,(H2,17,22)(H,20,21).
What are the key properties of 1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 330.22 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 21460303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).