2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid

C9H6Cl2N2O6 — CID 107186409

IUPAC2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid
SMILESO=C(O)CONC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C9H6Cl2N2O6/c10-6-2-4(13(17)18)1-5(8(6)11)9(16)12-19-3-7(14)15/h1-2H,3H2,(H,12,16)(H,14,15)
InChIKeyIKNPTNVYHUFRMA-UHFFFAOYSA-N
MW309.06 g/mol
LogP1.65
Rot. Bonds5

About 2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid

2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid (PubChem CID 107186409) has the molecular formula C9H6Cl2N2O6 and a molecular weight of 309.06 g/mol. Its IUPAC name is 2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid
PubChem CID107186409
Molecular FormulaC9H6Cl2N2O6
Molecular Weight309.06 g/mol
Exact Mass307.96
IUPAC Name2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid
SMILESO=C(O)CONC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C9H6Cl2N2O6/c10-6-2-4(13(17)18)1-5(8(6)11)9(16)12-19-3-7(14)15/h1-2H,3H2,(H,12,16)(H,14,15)
InChIKeyIKNPTNVYHUFRMA-UHFFFAOYSA-N
XLogP1.65
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.06
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide
CID 107191964
2-[(4-nitrobenzoyl)amino]oxyacetic acid
CID 60668150
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491
N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
CID 107191983
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107362916
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 107186494
(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid
CID 107564256
1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314003
2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
CID 107189473

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid?
The IUPAC name of 2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid (CID 107186409) is 2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid.
What is the SMILES notation for 2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid?
The canonical SMILES for 2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid is O=C(O)CONC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid?
The InChIKey is IKNPTNVYHUFRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O6/c10-6-2-4(13(17)18)1-5(8(6)11)9(16)12-19-3-7(14)15/h1-2H,3H2,(H,12,16)(H,14,15).
What are the key properties of 2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid?
2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid has a molecular weight of 309.06 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid is sourced from PubChem (CID 107186409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).