4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile

C16H9ClFN3O — CID 177106956

IUPAC4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile
SMILESCc1cnc(C#N)cc1-c1cc(=O)c2c(F)cc(Cl)cc2[nH]1
InChIInChI=1S/C16H9ClFN3O/c1-8-7-20-10(6-19)4-11(8)13-5-15(22)16-12(18)2-9(17)3-14(16)21-13/h2-5,7H,1H3,(H,21,22)
InChIKeyBSFDTCWYQITFDI-UHFFFAOYSA-N
MW313.72 g/mol
LogP3.56
Rot. Bonds1

About 4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile

4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile (PubChem CID 177106956) has the molecular formula C16H9ClFN3O and a molecular weight of 313.72 g/mol. Its IUPAC name is 4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile
PubChem CID177106956
Molecular FormulaC16H9ClFN3O
Molecular Weight313.72 g/mol
Exact Mass313.04
IUPAC Name4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile
SMILESCc1cnc(C#N)cc1-c1cc(=O)c2c(F)cc(Cl)cc2[nH]1
InChIInChI=1S/C16H9ClFN3O/c1-8-7-20-10(6-19)4-11(8)13-5-15(22)16-12(18)2-9(17)3-14(16)21-13/h2-5,7H,1H3,(H,21,22)
InChIKeyBSFDTCWYQITFDI-UHFFFAOYSA-N
XLogP3.56
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)pyridine-2-carbonitrile
CID 167456031
3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile
CID 169299375
5-fluoro-4-methylpyridine-2-carbonitrile
CID 118235335
2-(2-chloro-5-iodo-3-pyridinyl)-5,7-difluoro-1H-quinolin-4-one
CID 167456017
4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916746
4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916772
3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile
CID 169299363
4-chloro-5-methylpyridine-2-carbonitrile
CID 75422082
2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile
CID 169256867
2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one
CID 169256261
4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile
CID 164916728
4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
CID 164916750

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile?
The IUPAC name of 4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile (CID 177106956) is 4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile.
What is the SMILES notation for 4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile?
The canonical SMILES for 4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile is Cc1cnc(C#N)cc1-c1cc(=O)c2c(F)cc(Cl)cc2[nH]1.
What is the InChIKey of 4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile?
The InChIKey is BSFDTCWYQITFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN3O/c1-8-7-20-10(6-19)4-11(8)13-5-15(22)16-12(18)2-9(17)3-14(16)21-13/h2-5,7H,1H3,(H,21,22).
What are the key properties of 4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile?
4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile has a molecular weight of 313.72 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile is sourced from PubChem (CID 177106956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).