2-(2,4-dinitroanilino)acetic acid

C8H7N3O6 — CID 14135

IUPAC2-(2,4-dinitroanilino)acetic acid
SMILESO=C(O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)
InChIKeyRQPREKYEHBAOAR-UHFFFAOYSA-N
MW241.16 g/mol
LogP1.00
Rot. Bonds5

About 2-(2,4-dinitroanilino)acetic acid

2-(2,4-dinitroanilino)acetic acid (PubChem CID 14135) has the molecular formula C8H7N3O6 and a molecular weight of 241.16 g/mol. Its IUPAC name is 2-(2,4-dinitroanilino)acetic acid.

Molecular Properties

Compound Name2-(2,4-dinitroanilino)acetic acid
PubChem CID14135
Molecular FormulaC8H7N3O6
Molecular Weight241.16 g/mol
Exact Mass241.03
IUPAC Name2-(2,4-dinitroanilino)acetic acid
SMILESO=C(O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)
InChIKeyRQPREKYEHBAOAR-UHFFFAOYSA-N
XLogP1.00
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

HC Blue 1
CID 17734
HC Blue 2
CID 36383
HC Red 3
CID 3465817
N-(2,4-Dinitrophenyl)-L-serine
CID 96800
Acetamide, N-(2,4-dinitrophenyl)-
CID 69124
Glycine, N-(m-nitrophenyl)-
CID 25089
Glycine, N-(4-nitrophenyl)-
CID 12095
HC Yellow 5
CID 3648504
HC Red 7
CID 5484089
N-ethyl-2,4-dinitroaniline
CID 77454
N-Butyl-2,4-dinitroaniline
CID 260939
N,N'-Bis(2-hydroxyethyl)-2-nitro-p-phenylenediamine
CID 5488740

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitroanilino)acetic acid?
The IUPAC name of 2-(2,4-dinitroanilino)acetic acid (CID 14135) is 2-(2,4-dinitroanilino)acetic acid.
What is the SMILES notation for 2-(2,4-dinitroanilino)acetic acid?
The canonical SMILES for 2-(2,4-dinitroanilino)acetic acid is O=C(O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitroanilino)acetic acid?
The InChIKey is RQPREKYEHBAOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13).
What are the key properties of 2-(2,4-dinitroanilino)acetic acid?
2-(2,4-dinitroanilino)acetic acid has a molecular weight of 241.16 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitroanilino)acetic acid is sourced from PubChem (CID 14135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).