An official website of the United States government

CID 29768269

PubChem CID
29768269
Structure
CID 29768269_small.png
Molecular Formula
Status
Non-live
Molecular Weight
307.12 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29768269.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(3-bromophenyl)methyl]-6-oxopyridine-3-carboxylate

2.1.2 InChI

InChI=1S/C13H10BrNO3/c14-11-3-1-2-9(6-11)7-15-8-10(13(17)18)4-5-12(15)16/h1-6,8H,7H2,(H,17,18)/p-1

2.1.3 InChIKey

IQYLQQKLHQXFOX-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC(=CC(=C1)Br)CN2C=C(C=CC2=O)C(=O)[O-]

2.2 Molecular Formula

C13H9BrNO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
307.12 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
305.97658 g/mol
Property Name
Monoisotopic Mass
Property Value
305.97658 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
411
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
0
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

5 Information Sources

CONTENTS