ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate

C13H10ClFN2O4 — CID 3021289

IUPACethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(NC=O)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C13H10ClFN2O4/c1-2-21-13(20)8-5-17(16-6-18)11-4-9(14)10(15)3-7(11)12(8)19/h3-6H,2H2,1H3,(H,16,18)
InChIKeyJSRUDJNKLVNSGZ-UHFFFAOYSA-N
MW312.68 g/mol
LogP1.67
Rot. Bonds4

About ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate

ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate (PubChem CID 3021289) has the molecular formula C13H10ClFN2O4 and a molecular weight of 312.68 g/mol. Its IUPAC name is ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
PubChem CID3021289
Molecular FormulaC13H10ClFN2O4
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Nameethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(NC=O)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C13H10ClFN2O4/c1-2-21-13(20)8-5-17(16-6-18)11-4-9(14)10(15)3-7(11)12(8)19/h3-6H,2H2,1H3,(H,16,18)
InChIKeyJSRUDJNKLVNSGZ-UHFFFAOYSA-N
XLogP1.67
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate
CID 10340567
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 54467666
2-ethoxyethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 154631855
ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate
CID 144602801
sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
CID 134869628
ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 54054955
ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine
CID 70432093
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate (CID 3021289) is ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(NC=O)c2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate?
The InChIKey is JSRUDJNKLVNSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O4/c1-2-21-13(20)8-5-17(16-6-18)11-4-9(14)10(15)3-7(11)12(8)19/h3-6H,2H2,1H3,(H,16,18).
What are the key properties of ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate?
ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate has a molecular weight of 312.68 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 3021289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).