(2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile

C22H14BrN3O — CID 94548728

IUPAC(2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile
SMILESCc1cc(C(=O)[C@H](C#N)c2ccc3ccccc3n2)c2ccc(Br)cc2n1
InChIInChI=1S/C22H14BrN3O/c1-13-10-17(16-8-7-15(23)11-21(16)25-13)22(27)18(12-24)20-9-6-14-4-2-3-5-19(14)26-20/h2-11,18H,1H3/t18-/m1/s1
InChIKeyDAHXRRZBSZZARD-GOSISDBHSA-N
MW416.28 g/mol
LogP5.34
Rot. Bonds3

About (2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile

(2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile (PubChem CID 94548728) has the molecular formula C22H14BrN3O and a molecular weight of 416.28 g/mol. Its IUPAC name is (2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile
PubChem CID94548728
Molecular FormulaC22H14BrN3O
Molecular Weight416.28 g/mol
Exact Mass415.03
IUPAC Name(2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile
SMILESCc1cc(C(=O)[C@H](C#N)c2ccc3ccccc3n2)c2ccc(Br)cc2n1
InChIInChI=1S/C22H14BrN3O/c1-13-10-17(16-8-7-15(23)11-21(16)25-13)22(27)18(12-24)20-9-6-14-4-2-3-5-19(14)26-20/h2-11,18H,1H3/t18-/m1/s1
InChIKeyDAHXRRZBSZZARD-GOSISDBHSA-N
XLogP5.34
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile?
The IUPAC name of (2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile (CID 94548728) is (2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile.
What is the SMILES notation for (2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile?
The canonical SMILES for (2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile is Cc1cc(C(=O)[C@H](C#N)c2ccc3ccccc3n2)c2ccc(Br)cc2n1.
What is the InChIKey of (2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile?
The InChIKey is DAHXRRZBSZZARD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H14BrN3O/c1-13-10-17(16-8-7-15(23)11-21(16)25-13)22(27)18(12-24)20-9-6-14-4-2-3-5-19(14)26-20/h2-11,18H,1H3/t18-/m1/s1.
What are the key properties of (2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile?
(2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile has a molecular weight of 416.28 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(7-bromo-2-methylquinolin-4-yl)-3-oxo-2-quinolin-2-ylpropanenitrile is sourced from PubChem (CID 94548728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).