2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate

C20H20N4O12 — CID 158895559

IUPAC2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate
SMILESCCC(C(=O)O)(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].CCOC(C)=O
InChIInChI=1S/C16H12N4O10.C4H8O2/c1-2-16(15(21)22,11-5-3-9(17(23)24)7-13(11)19(27)28)12-6-4-10(18(25)26)8-14(12)20(29)30;1-3-6-4(2)5/h3-8H,2H2,1H3,(H,21,22);3H2,1-2H3
InChIKeyJEUBYJMGOFUQBK-UHFFFAOYSA-N
MW508.40 g/mol
LogP3.67
Rot. Bonds9

About 2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate

2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate (PubChem CID 158895559) has the molecular formula C20H20N4O12 and a molecular weight of 508.40 g/mol. Its IUPAC name is 2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate.

Molecular Properties

Compound Name2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate
PubChem CID158895559
Molecular FormulaC20H20N4O12
Molecular Weight508.40 g/mol
Exact Mass508.11
IUPAC Name2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate
SMILESCCC(C(=O)O)(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].CCOC(C)=O
InChIInChI=1S/C16H12N4O10.C4H8O2/c1-2-16(15(21)22,11-5-3-9(17(23)24)7-13(11)19(27)28)12-6-4-10(18(25)26)8-14(12)20(29)30;1-3-6-4(2)5/h3-8H,2H2,1H3,(H,21,22);3H2,1-2H3
InChIKeyJEUBYJMGOFUQBK-UHFFFAOYSA-N
XLogP3.67
TPSA236.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

2,2-bis(2,4-dinitrophenyl)butanoate
CID 23187076
2-amino-2-(2,4-dinitrophenyl)hexanoic acid
CID 19786233
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid
CID 20978541
ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate
CID 10925368
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate
CID 171867064
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
(2,4-dinitrophenyl)hydrazine;propan-2-one
CID 162068337
ethyl (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate?
The IUPAC name of 2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate (CID 158895559) is 2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate.
What is the SMILES notation for 2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate?
The canonical SMILES for 2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate is CCC(C(=O)O)(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].CCOC(C)=O.
What is the InChIKey of 2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate?
The InChIKey is JEUBYJMGOFUQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O10.C4H8O2/c1-2-16(15(21)22,11-5-3-9(17(23)24)7-13(11)19(27)28)12-6-4-10(18(25)26)8-14(12)20(29)30;1-3-6-4(2)5/h3-8H,2H2,1H3,(H,21,22);3H2,1-2H3.
What are the key properties of 2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate?
2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate has a molecular weight of 508.40 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate is sourced from PubChem (CID 158895559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).