4-(2,4-dinitroanilino)-3-oxobutanoic acid

C10H9N3O7 — CID 155683066

IUPAC4-(2,4-dinitroanilino)-3-oxobutanoic acid
SMILESO=C(O)CC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O7/c14-7(4-10(15)16)5-11-8-2-1-6(12(17)18)3-9(8)13(19)20/h1-3,11H,4-5H2,(H,15,16)
InChIKeyLWBGUIUYAUODIU-UHFFFAOYSA-N
MW283.20 g/mol
LogP0.96
Rot. Bonds7

About 4-(2,4-dinitroanilino)-3-oxobutanoic acid

4-(2,4-dinitroanilino)-3-oxobutanoic acid (PubChem CID 155683066) has the molecular formula C10H9N3O7 and a molecular weight of 283.20 g/mol. Its IUPAC name is 4-(2,4-dinitroanilino)-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-dinitroanilino)-3-oxobutanoic acid
PubChem CID155683066
Molecular FormulaC10H9N3O7
Molecular Weight283.20 g/mol
Exact Mass283.04
IUPAC Name4-(2,4-dinitroanilino)-3-oxobutanoic acid
SMILESO=C(O)CC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O7/c14-7(4-10(15)16)5-11-8-2-1-6(12(17)18)3-9(8)13(19)20/h1-3,11H,4-5H2,(H,15,16)
InChIKeyLWBGUIUYAUODIU-UHFFFAOYSA-N
XLogP0.96
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dinitroanilino)acetate
CID 4738135
diazomethanone;2-(2,4-dinitroanilino)acetic acid
CID 20833188
2-(2,4-dinitroanilino)-N-methylacetamide
CID 60647475
2-(2,4-dinitroanilino)-N-ethylacetamide
CID 60653895
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
(2,4-dinitrophenyl)carbamic acid
CID 154114547
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
CID 9185550
(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid
CID 170439782
3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
CID 104858610
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitroanilino)-3-oxobutanoic acid?
The IUPAC name of 4-(2,4-dinitroanilino)-3-oxobutanoic acid (CID 155683066) is 4-(2,4-dinitroanilino)-3-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-dinitroanilino)-3-oxobutanoic acid?
The canonical SMILES for 4-(2,4-dinitroanilino)-3-oxobutanoic acid is O=C(O)CC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-(2,4-dinitroanilino)-3-oxobutanoic acid?
The InChIKey is LWBGUIUYAUODIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O7/c14-7(4-10(15)16)5-11-8-2-1-6(12(17)18)3-9(8)13(19)20/h1-3,11H,4-5H2,(H,15,16).
What are the key properties of 4-(2,4-dinitroanilino)-3-oxobutanoic acid?
4-(2,4-dinitroanilino)-3-oxobutanoic acid has a molecular weight of 283.20 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitroanilino)-3-oxobutanoic acid is sourced from PubChem (CID 155683066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).