4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile

C22H12Cl2N2O — CID 122395916

IUPAC4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2[nH]c3ccccc3c(=O)c2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H12Cl2N2O/c23-17-10-9-15(11-18(17)24)20-21(14-7-5-13(12-25)6-8-14)26-19-4-2-1-3-16(19)22(20)27/h1-11H,(H,26,27)
InChIKeyGAIGIXUHAKRWGX-UHFFFAOYSA-N
MW391.26 g/mol
LogP6.04
Rot. Bonds2

About 4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile

4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile (PubChem CID 122395916) has the molecular formula C22H12Cl2N2O and a molecular weight of 391.26 g/mol. Its IUPAC name is 4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
PubChem CID122395916
Molecular FormulaC22H12Cl2N2O
Molecular Weight391.26 g/mol
Exact Mass390.03
IUPAC Name4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2[nH]c3ccccc3c(=O)c2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H12Cl2N2O/c23-17-10-9-15(11-18(17)24)20-21(14-7-5-13(12-25)6-8-14)26-19-4-2-1-3-16(19)22(20)27/h1-11H,(H,26,27)
InChIKeyGAIGIXUHAKRWGX-UHFFFAOYSA-N
XLogP6.04
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.26
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-phenyl-1H-indol-3-yl)benzonitrile
CID 12065987
2-(4-fluorophenyl)-3-phenyl-1H-quinolin-4-one
CID 19067574
2-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-quinolin-4-one
CID 177450866
4-(3,4-dichlorophenyl)-1H-quinolin-2-one
CID 18987231
[2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate
CID 70135708
4-(2-methyl-1H-indol-3-yl)benzonitrile
CID 39231480
4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile
CID 11385227
2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139220923
4-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]benzonitrile
CID 122656620
9H-carbazole-3-carbonitrile
CID 21107343
3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile
CID 102257074
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile?
The IUPAC name of 4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile (CID 122395916) is 4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile is N#Cc1ccc(-c2[nH]c3ccccc3c(=O)c2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile?
The InChIKey is GAIGIXUHAKRWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2N2O/c23-17-10-9-15(11-18(17)24)20-21(14-7-5-13(12-25)6-8-14)26-19-4-2-1-3-16(19)22(20)27/h1-11H,(H,26,27).
What are the key properties of 4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile?
4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile has a molecular weight of 391.26 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile is sourced from PubChem (CID 122395916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).