3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile

C18H16N2O — CID 114482316

IUPAC3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCC(=O)c2ccccc21
InChIInChI=1S/C18H16N2O/c1-13-10-14(11-19)6-7-15(13)12-20-9-8-18(21)16-4-2-3-5-17(16)20/h2-7,10H,8-9,12H2,1H3
InChIKeyFEVLPWQGAYXITL-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.46
Rot. Bonds2

About 3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile

3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile (PubChem CID 114482316) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile
PubChem CID114482316
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCC(=O)c2ccccc21
InChIInChI=1S/C18H16N2O/c1-13-10-14(11-19)6-7-15(13)12-20-9-8-18(21)16-4-2-3-5-17(16)20/h2-7,10H,8-9,12H2,1H3
InChIKeyFEVLPWQGAYXITL-UHFFFAOYSA-N
XLogP3.46
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile
CID 114480954
3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 114481209
1-[(5-fluoro-2-methylphenyl)methyl]-2,3-dihydroquinolin-4-one
CID 105371718
4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484217
3-methyl-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzonitrile
CID 114481344
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 114481420
3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 114481318
1-[(3,5-difluorophenyl)methyl]-2,3-dihydroquinolin-4-one
CID 105403514
3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481439

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile (CID 114482316) is 3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile is Cc1cc(C#N)ccc1CN1CCC(=O)c2ccccc21.
What is the InChIKey of 3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile?
The InChIKey is FEVLPWQGAYXITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-13-10-14(11-19)6-7-15(13)12-20-9-8-18(21)16-4-2-3-5-17(16)20/h2-7,10H,8-9,12H2,1H3.
What are the key properties of 3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile?
3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 114482316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).