(2,4-dinitrophenyl) 2-aminoacetate

C8H7N3O6 — CID 25182265

IUPAC(2,4-dinitrophenyl) 2-aminoacetate
SMILESNCC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O6/c9-4-8(12)17-7-2-1-5(10(13)14)3-6(7)11(15)16/h1-3H,4,9H2
InChIKeyUBLRFRXVCSENKA-UHFFFAOYSA-N
MW241.16 g/mol
LogP0.37
Rot. Bonds4

About (2,4-dinitrophenyl) 2-aminoacetate

(2,4-dinitrophenyl) 2-aminoacetate (PubChem CID 25182265) has the molecular formula C8H7N3O6 and a molecular weight of 241.16 g/mol. Its IUPAC name is (2,4-dinitrophenyl) 2-aminoacetate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) 2-aminoacetate
PubChem CID25182265
Molecular FormulaC8H7N3O6
Molecular Weight241.16 g/mol
Exact Mass241.03
IUPAC Name(2,4-dinitrophenyl) 2-aminoacetate
SMILESNCC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O6/c9-4-8(12)17-7-2-1-5(10(13)14)3-6(7)11(15)16/h1-3H,4,9H2
InChIKeyUBLRFRXVCSENKA-UHFFFAOYSA-N
XLogP0.37
TPSA138.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4-dinitrophenyl) pentanoate
CID 71404931
bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate
CID 87546426
(2,4-dinitrophenyl) 2-methyldodecanoate
CID 154640763
(2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 624014
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
(6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate
CID 175311047
2-[(2,4-dinitrophenoxy)methyl-hydroxyamino]acetamide
CID 87839607
3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate
CID 86633366
(2,4-dinitrophenyl) piperidine-1-carboxylate
CID 130386205
(2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate
CID 15788336
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
(2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane
CID 163826627

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl) 2-aminoacetate?
The IUPAC name of (2,4-dinitrophenyl) 2-aminoacetate (CID 25182265) is (2,4-dinitrophenyl) 2-aminoacetate.
What is the SMILES notation for (2,4-dinitrophenyl) 2-aminoacetate?
The canonical SMILES for (2,4-dinitrophenyl) 2-aminoacetate is NCC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenyl) 2-aminoacetate?
The InChIKey is UBLRFRXVCSENKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O6/c9-4-8(12)17-7-2-1-5(10(13)14)3-6(7)11(15)16/h1-3H,4,9H2.
What are the key properties of (2,4-dinitrophenyl) 2-aminoacetate?
(2,4-dinitrophenyl) 2-aminoacetate has a molecular weight of 241.16 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) 2-aminoacetate is sourced from PubChem (CID 25182265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).