ethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate

C14H10F2N2O3 — CID 822846

IUPACethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC#N)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C14H10F2N2O3/c1-2-21-14(20)9-7-18(4-3-17)12-6-11(16)10(15)5-8(12)13(9)19/h5-7H,2,4H2,1H3
InChIKeyWMANFRFHYHNJQR-UHFFFAOYSA-N
MW292.24 g/mol
LogP1.98
Rot. Bonds3

About ethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate

ethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 822846) has the molecular formula C14H10F2N2O3 and a molecular weight of 292.24 g/mol. Its IUPAC name is ethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID822846
Molecular FormulaC14H10F2N2O3
Molecular Weight292.24 g/mol
Exact Mass292.07
IUPAC Nameethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC#N)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C14H10F2N2O3/c1-2-21-14(20)9-7-18(4-3-17)12-6-11(16)10(15)5-8(12)13(9)19/h5-7H,2,4H2,1H3
InChIKeyWMANFRFHYHNJQR-UHFFFAOYSA-N
XLogP1.98
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate (CID 822846) is ethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC#N)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is WMANFRFHYHNJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O3/c1-2-21-14(20)9-7-18(4-3-17)12-6-11(16)10(15)5-8(12)13(9)19/h5-7H,2,4H2,1H3.
What are the key properties of ethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 292.24 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyanomethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 822846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).