2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate

C18H16N4O12 — CID 173386473

IUPAC2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
SMILESCCOC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6.C8H6N2O6/c1-2-18-10(13)5-7-3-4-8(11(14)15)6-9(7)12(16)17;11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h3-4,6H,2,5H2,1H3;1-2,4H,3H2,(H,11,12)
InChIKeyODMYQOISMCXFIP-UHFFFAOYSA-N
MW480.34 g/mol
LogP2.74
Rot. Bonds9

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

2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate (PubChem CID 173386473) has the molecular formula C18H16N4O12 and a molecular weight of 480.34 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
PubChem CID173386473
Molecular FormulaC18H16N4O12
Molecular Weight480.34 g/mol
Exact Mass480.08
IUPAC Name2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
SMILESCCOC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6.C8H6N2O6/c1-2-18-10(13)5-7-3-4-8(11(14)15)6-9(7)12(16)17;11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h3-4,6H,2,5H2,1H3;1-2,4H,3H2,(H,11,12)
InChIKeyODMYQOISMCXFIP-UHFFFAOYSA-N
XLogP2.74
TPSA236.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.34
LogP ≤ 52.74
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

ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010534
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate
CID 125451206
ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate
CID 101159127
ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
CID 134633097
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
CID 134655507
ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate
CID 70985146
ethyl 3-(4-amino-2-nitrophenyl)propanoate
CID 89337654
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate?
The IUPAC name of 2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate (CID 173386473) is 2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate.
What is the SMILES notation for 2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate?
The canonical SMILES for 2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate is CCOC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate?
The InChIKey is ODMYQOISMCXFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6.C8H6N2O6/c1-2-18-10(13)5-7-3-4-8(11(14)15)6-9(7)12(16)17;11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h3-4,6H,2,5H2,1H3;1-2,4H,3H2,(H,11,12).
What are the key properties of 2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate?
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate has a molecular weight of 480.34 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate is sourced from PubChem (CID 173386473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).