3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile

C16H13N3O — CID 23086708

IUPAC3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile
SMILESCC1CC(=O)c2cc(-c3cccc(C#N)c3)nnc2C1
InChIInChI=1S/C16H13N3O/c1-10-5-15-13(16(20)6-10)8-14(18-19-15)12-4-2-3-11(7-12)9-17/h2-4,7-8,10H,5-6H2,1H3
InChIKeyWKARJAYTXBLSIY-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.78
Rot. Bonds1

About 3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile

3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile (PubChem CID 23086708) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile
PubChem CID23086708
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile
SMILESCC1CC(=O)c2cc(-c3cccc(C#N)c3)nnc2C1
InChIInChI=1S/C16H13N3O/c1-10-5-15-13(16(20)6-10)8-14(18-19-15)12-4-2-3-11(7-12)9-17/h2-4,7-8,10H,5-6H2,1H3
InChIKeyWKARJAYTXBLSIY-UHFFFAOYSA-N
XLogP2.78
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxyphenyl)-7-methyl-7,8-dihydro-6H-cinnolin-5-one
CID 23086704
3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105447
3-[6-(4-cyanophenyl)-2-pyridinyl]benzonitrile
CID 10016570
3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile
CID 106514390
3-(2-cyclopropyl-6-methyl-4-pyridinyl)benzonitrile
CID 22317642
3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile
CID 67174400
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
ethane;7-methyl-5-oxo-2-piperidin-1-yl-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 143095872
3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
CID 138691686
N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide
CID 164565153
3-(5,6-diphenylpyrazin-2-yl)benzonitrile
CID 66672885
3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile
CID 11485177

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile?
The IUPAC name of 3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile (CID 23086708) is 3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile.
What is the SMILES notation for 3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile?
The canonical SMILES for 3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile is CC1CC(=O)c2cc(-c3cccc(C#N)c3)nnc2C1.
What is the InChIKey of 3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile?
The InChIKey is WKARJAYTXBLSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-10-5-15-13(16(20)6-10)8-14(18-19-15)12-4-2-3-11(7-12)9-17/h2-4,7-8,10H,5-6H2,1H3.
What are the key properties of 3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile?
3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile is sourced from PubChem (CID 23086708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).