An official website of the United States government

CID 19917684

PubChem CID
19917684
Structure
CID 19917684_small.png
Molecular Formula
Status
Non-live
Molecular Weight
199.18 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 19917684.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-aminophenyl)ethanol;nitrate

2.1.2 InChI

InChI=1S/C8H11NO.NO3/c1-6(10)7-4-2-3-5-8(7)9;2-1(3)4/h2-6,10H,9H2,1H3;/q;-1

2.1.3 InChIKey

HXCNZQBKBHERAJ-UHFFFAOYSA-N

2.1.4 SMILES

CC(C1=CC=CC=C1N)O.[N+](=O)([O-])[O-]

2.2 Molecular Formula

C8H11N2O4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
199.18 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
199.07188184 g/mol
Property Name
Monoisotopic Mass
Property Value
199.07188184 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
124
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
1
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS