CID 40552737
PubChem CID
40552737
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
366.2 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
(E)-2-(6-bromo-4-oxo-1H-quinazolin-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
InChI=1S/C18H12BrN3O/c1-11-2-4-12(5-3-11)8-13(10-20)17-21-16-7-6-14(19)9-15(16)18(23)22-17/h2-9H,1H3,(H,21,22,23)/b13-8+
LFWSOJRRQRRPEH-MDWZMJQESA-N
CC1=CC=C(C=C1)/C=C(\C#N)/C2=NC(=O)C3=C(N2)C=CC(=C3)Br
C18H12BrN3O
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
366.2 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
365.01637 g/mol
Property Name
Monoisotopic Mass
Property Value
365.01637 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.3 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
580
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
Old substance
Old substance
Old substance
CONTENTS