diazomethanone;2-(2,4-dinitroanilino)acetic acid

C9H7N5O7 — CID 20833188

IUPACdiazomethanone;2-(2,4-dinitroanilino)acetic acid
SMILESO=C(O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[N-]=[N+]=C=O
InChIInChI=1S/C8H7N3O6.CN2O/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17;2-3-1-4/h1-3,9H,4H2,(H,12,13);
InChIKeyVMYWRQNVGFZFLM-UHFFFAOYSA-N
MW297.18 g/mol
LogP0.55
Rot. Bonds5

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

diazomethanone;2-(2,4-dinitroanilino)acetic acid (PubChem CID 20833188) has the molecular formula C9H7N5O7 and a molecular weight of 297.18 g/mol. Its IUPAC name is diazomethanone;2-(2,4-dinitroanilino)acetic acid.

Molecular Properties

Compound Namediazomethanone;2-(2,4-dinitroanilino)acetic acid
PubChem CID20833188
Molecular FormulaC9H7N5O7
Molecular Weight297.18 g/mol
Exact Mass297.03
IUPAC Namediazomethanone;2-(2,4-dinitroanilino)acetic acid
SMILESO=C(O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[N-]=[N+]=C=O
InChIInChI=1S/C8H7N3O6.CN2O/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17;2-3-1-4/h1-3,9H,4H2,(H,12,13);
InChIKeyVMYWRQNVGFZFLM-UHFFFAOYSA-N
XLogP0.55
TPSA189.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diazomethanone;2-(2,4-dinitroanilino)acetic acid?
The IUPAC name of diazomethanone;2-(2,4-dinitroanilino)acetic acid (CID 20833188) is diazomethanone;2-(2,4-dinitroanilino)acetic acid.
What is the SMILES notation for diazomethanone;2-(2,4-dinitroanilino)acetic acid?
The canonical SMILES for diazomethanone;2-(2,4-dinitroanilino)acetic acid is O=C(O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[N-]=[N+]=C=O.
What is the InChIKey of diazomethanone;2-(2,4-dinitroanilino)acetic acid?
The InChIKey is VMYWRQNVGFZFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O6.CN2O/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17;2-3-1-4/h1-3,9H,4H2,(H,12,13);.
What are the key properties of diazomethanone;2-(2,4-dinitroanilino)acetic acid?
diazomethanone;2-(2,4-dinitroanilino)acetic acid has a molecular weight of 297.18 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diazomethanone;2-(2,4-dinitroanilino)acetic acid is sourced from PubChem (CID 20833188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).