2,2-bis(2,4-dinitrophenyl)butanoate

C16H11N4O10- — CID 23187076

IUPAC2,2-bis(2,4-dinitrophenyl)butanoate
SMILESCCC(C(=O)[O-])(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O10/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/h3-8H,2H2,1H3,(H,21,22)/p-1
InChIKeyYSFBPJYJHHDZSU-UHFFFAOYSA-M
MW419.28 g/mol
LogP1.77
Rot. Bonds8

About 2,2-bis(2,4-dinitrophenyl)butanoate

2,2-bis(2,4-dinitrophenyl)butanoate (PubChem CID 23187076) has the molecular formula C16H11N4O10- and a molecular weight of 419.28 g/mol. Its IUPAC name is 2,2-bis(2,4-dinitrophenyl)butanoate.

Molecular Properties

Compound Name2,2-bis(2,4-dinitrophenyl)butanoate
PubChem CID23187076
Molecular FormulaC16H11N4O10-
Molecular Weight419.28 g/mol
Exact Mass419.05
IUPAC Name2,2-bis(2,4-dinitrophenyl)butanoate
SMILESCCC(C(=O)[O-])(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O10/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/h3-8H,2H2,1H3,(H,21,22)/p-1
InChIKeyYSFBPJYJHHDZSU-UHFFFAOYSA-M
XLogP1.77
TPSA212.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)butanoic acid;ethyl acetate
CID 158895559
2-amino-2-(2,4-dinitrophenyl)hexanoic acid
CID 19786233
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid
CID 20978541
2-(2,4-dinitroanilino)acetate
CID 4738135
methyl 2-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
chloryl 2,4-dinitrobenzoate
CID 141207140
2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate
CID 142722325
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene
CID 174781659
(2,4-dinitroanilino) 2-methylpropanoate
CID 19598617
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,4-dinitrophenyl)butanoate?
The IUPAC name of 2,2-bis(2,4-dinitrophenyl)butanoate (CID 23187076) is 2,2-bis(2,4-dinitrophenyl)butanoate.
What is the SMILES notation for 2,2-bis(2,4-dinitrophenyl)butanoate?
The canonical SMILES for 2,2-bis(2,4-dinitrophenyl)butanoate is CCC(C(=O)[O-])(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,2-bis(2,4-dinitrophenyl)butanoate?
The InChIKey is YSFBPJYJHHDZSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N4O10/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/h3-8H,2H2,1H3,(H,21,22)/p-1.
What are the key properties of 2,2-bis(2,4-dinitrophenyl)butanoate?
2,2-bis(2,4-dinitrophenyl)butanoate has a molecular weight of 419.28 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,4-dinitrophenyl)butanoate is sourced from PubChem (CID 23187076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).