2-anilino-4,4-dinitrobutanoic acid

C10H11N3O6 — CID 143450894

IUPAC2-anilino-4,4-dinitrobutanoic acid
SMILESO=C(O)C(CC([N+](=O)[O-])[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C10H11N3O6/c14-10(15)8(6-9(12(16)17)13(18)19)11-7-4-2-1-3-5-7/h1-5,8-9,11H,6H2,(H,14,15)
InChIKeyDGJOVDZUBBPBOI-UHFFFAOYSA-N
MW269.21 g/mol
LogP0.82
Rot. Bonds7

About 2-anilino-4,4-dinitrobutanoic acid

2-anilino-4,4-dinitrobutanoic acid (PubChem CID 143450894) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is 2-anilino-4,4-dinitrobutanoic acid.

Molecular Properties

Compound Name2-anilino-4,4-dinitrobutanoic acid
PubChem CID143450894
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name2-anilino-4,4-dinitrobutanoic acid
SMILESO=C(O)C(CC([N+](=O)[O-])[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C10H11N3O6/c14-10(15)8(6-9(12(16)17)13(18)19)11-7-4-2-1-3-5-7/h1-5,8-9,11H,6H2,(H,14,15)
InChIKeyDGJOVDZUBBPBOI-UHFFFAOYSA-N
XLogP0.82
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369
2-anilino-3-sulfanylpropanoic acid
CID 87519071
(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide
CID 71352258
2-anilino-4-oxobutanoic acid
CID 154361840
(2S)-2-anilinopentanoic acid
CID 22847649
(2S)-2-anilino-5-hydroxy-4-oxopentanoic acid
CID 71062761
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride
CID 175420223
4-anilino-4-nitrobutanoic acid
CID 69020991
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361

Frequently Asked Questions

What is the IUPAC name of 2-anilino-4,4-dinitrobutanoic acid?
The IUPAC name of 2-anilino-4,4-dinitrobutanoic acid (CID 143450894) is 2-anilino-4,4-dinitrobutanoic acid.
What is the SMILES notation for 2-anilino-4,4-dinitrobutanoic acid?
The canonical SMILES for 2-anilino-4,4-dinitrobutanoic acid is O=C(O)C(CC([N+](=O)[O-])[N+](=O)[O-])Nc1ccccc1.
What is the InChIKey of 2-anilino-4,4-dinitrobutanoic acid?
The InChIKey is DGJOVDZUBBPBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O6/c14-10(15)8(6-9(12(16)17)13(18)19)11-7-4-2-1-3-5-7/h1-5,8-9,11H,6H2,(H,14,15).
What are the key properties of 2-anilino-4,4-dinitrobutanoic acid?
2-anilino-4,4-dinitrobutanoic acid has a molecular weight of 269.21 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4,4-dinitrobutanoic acid is sourced from PubChem (CID 143450894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).