(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate

C17H12N2O3 — CID 18288037

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C17H12N2O3/c18-10-11-1-3-12(4-2-11)17(21)22-14-6-7-15-13(9-14)5-8-16(20)19-15/h1-4,6-7,9H,5,8H2,(H,19,20)
InChIKeyXUBCWKILTMTORZ-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.66
Rot. Bonds2

About (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate (PubChem CID 18288037) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate
PubChem CID18288037
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C17H12N2O3/c18-10-11-1-3-12(4-2-11)17(21)22-14-6-7-15-13(9-14)5-8-16(20)19-15/h1-4,6-7,9H,5,8H2,(H,19,20)
InChIKeyXUBCWKILTMTORZ-UHFFFAOYSA-N
XLogP2.66
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(dimethylsulfamoyl)benzoate
CID 18226763
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate
CID 24622330
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate
CID 18270386
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3,4-dimethoxybenzoate
CID 51329778
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-morpholin-4-ylbenzoate
CID 95047735
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 9487265
6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pyridine-3-carbonitrile
CID 24693753
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-morpholin-4-ylsulfonylbenzoate
CID 18266738
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-methyl-4-(2-oxoimidazolidin-1-yl)benzoate
CID 47581087
2-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile
CID 81273879
4-[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethoxy]benzonitrile
CID 47044616
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-chloropropanoate
CID 57243759

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate (CID 18288037) is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate is N#Cc1ccc(C(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate?
The InChIKey is XUBCWKILTMTORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3/c18-10-11-1-3-12(4-2-11)17(21)22-14-6-7-15-13(9-14)5-8-16(20)19-15/h1-4,6-7,9H,5,8H2,(H,19,20).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate?
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate has a molecular weight of 292.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate is sourced from PubChem (CID 18288037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).