1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile

C12H8F2N2O — CID 97032665

IUPAC1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile
SMILESCCn1cc(C#N)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C12H8F2N2O/c1-2-16-6-7(5-15)12(17)8-3-9(13)10(14)4-11(8)16/h3-4,6H,2H2,1H3
InChIKeyQRGDKNNTVNZZSQ-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.17
Rot. Bonds1

About 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile

1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile (PubChem CID 97032665) has the molecular formula C12H8F2N2O and a molecular weight of 234.21 g/mol. Its IUPAC name is 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile
PubChem CID97032665
Molecular FormulaC12H8F2N2O
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile
SMILESCCn1cc(C#N)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C12H8F2N2O/c1-2-16-6-7(5-15)12(17)8-3-9(13)10(14)4-11(8)16/h3-4,6H,2H2,1H3
InChIKeyQRGDKNNTVNZZSQ-UHFFFAOYSA-N
XLogP2.17
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile
CID 97032687
6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile
CID 59025644
7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile
CID 71157953
2-[(1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonyl)amino]acetic acid
CID 23117845
3-cyano-1-ethylindole-6-carboxylic acid
CID 59425917
1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile
CID 99838930
1-ethyl-3-(4-ethylphenyl)sulfonyl-6,7-difluoroquinolin-4-one
CID 20874603
6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 11499585
ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
CID 15050577
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
6-(difluoromethoxy)-1-ethylindole-3-carbonitrile
CID 11557722
6-fluoro-7-(2-morpholin-4-ylethylamino)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 59025598

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile?
The IUPAC name of 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile (CID 97032665) is 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile?
The canonical SMILES for 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile is CCn1cc(C#N)c(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile?
The InChIKey is QRGDKNNTVNZZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O/c1-2-16-6-7(5-15)12(17)8-3-9(13)10(14)4-11(8)16/h3-4,6H,2H2,1H3.
What are the key properties of 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile?
1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile has a molecular weight of 234.21 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 97032665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).