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2-(Dimethylamino)-2-(4-nitrophenyl)acetic acid;hydrochloride

PubChem CID
131874228
Structure
2-(Dimethylamino)-2-(4-nitrophenyl)acetic acid;hydrochloride_small.png
2-(Dimethylamino)-2-(4-nitrophenyl)acetic acid;hydrochloride_3D_Structure.png
Molecular Formula
Molecular Weight
260.67 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2017-12-18
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(Dimethylamino)-2-(4-nitrophenyl)acetic acid;hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
DL-N(Me2)Phg(4-NO2)-OH.HCl
Sequence
X
IUPAC
N,N-dimethyl-2-(4-nitrophenyl)-DL-glycine hydrochloride

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-(dimethylamino)-2-(4-nitrophenyl)acetic acid;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C10H12N2O4.ClH/c1-11(2)9(10(13)14)7-3-5-8(6-4-7)12(15)16;/h3-6,9H,1-2H3,(H,13,14);1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

MQFVFEABCURIFJ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

CN(C)C(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)O.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C10H13ClN2O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
260.67 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
260.0563846 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
260.0563846 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
86.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
266
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2016.09.28)

6 Patents

6.1 WIPO PATENTSCOPE

7 Information Sources

CONTENTS