ethyl 2,2-bis(2,4-dinitrophenyl)acetate

C16H12N4O10 — CID 22085

IUPACethyl 2,2-bis(2,4-dinitrophenyl)acetate
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O10/c1-2-30-16(21)15(11-5-3-9(17(22)23)7-13(11)19(26)27)12-6-4-10(18(24)25)8-14(12)20(28)29/h3-8,15H,2H2,1H3
InChIKeyCMVIALRRHVVWIW-UHFFFAOYSA-N
MW420.29 g/mol
LogP3.01
Rot. Bonds8

About ethyl 2,2-bis(2,4-dinitrophenyl)acetate

ethyl 2,2-bis(2,4-dinitrophenyl)acetate (PubChem CID 22085) has the molecular formula C16H12N4O10 and a molecular weight of 420.29 g/mol. Its IUPAC name is ethyl 2,2-bis(2,4-dinitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-bis(2,4-dinitrophenyl)acetate
PubChem CID22085
Molecular FormulaC16H12N4O10
Molecular Weight420.29 g/mol
Exact Mass420.06
IUPAC Nameethyl 2,2-bis(2,4-dinitrophenyl)acetate
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O10/c1-2-30-16(21)15(11-5-3-9(17(22)23)7-13(11)19(26)27)12-6-4-10(18(24)25)8-14(12)20(28)29/h3-8,15H,2H2,1H3
InChIKeyCMVIALRRHVVWIW-UHFFFAOYSA-N
XLogP3.01
TPSA198.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 53.01
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'}

Analyze ethyl 2,2-bis(2,4-dinitrophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Dinitrophenylacetic acid
CID 221513
Ethyl 4-nitrophenylacetate
CID 79517
Methyl 2-(2-nitrophenyl)acetate
CID 520464
Dimethyl 2-(2-nitrophenyl)malonate
CID 5192815
Butyl 4-(2,4-dinitrophenyl)butanoate
CID 3701633
4-(2-nitrophenyl)-3-phenyl-2H-furan-5-one
CID 2357762
Methyl 2-(2,4-dinitrophenyl)acetate
CID 286146
Propanedioic acid, 2-(2-nitrophenyl)-, 1,3-diethyl ester
CID 12486450
Dimethyl 2-allyl-2-(2,4-dinitrophenyl)malonate
CID 3369549
Benzeneacetic acid, 2,4-dinitro-, ethyl ester
CID 106546
Ethyl 2-(2,4-dinitrophenyl)-3-oxobutanoate
CID 230687
Ethyl 2-nitrophenylacetate
CID 595882

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis(2,4-dinitrophenyl)acetate?
The IUPAC name of ethyl 2,2-bis(2,4-dinitrophenyl)acetate (CID 22085) is ethyl 2,2-bis(2,4-dinitrophenyl)acetate.
What is the SMILES notation for ethyl 2,2-bis(2,4-dinitrophenyl)acetate?
The canonical SMILES for ethyl 2,2-bis(2,4-dinitrophenyl)acetate is CCOC(=O)C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2,2-bis(2,4-dinitrophenyl)acetate?
The InChIKey is CMVIALRRHVVWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O10/c1-2-30-16(21)15(11-5-3-9(17(22)23)7-13(11)19(26)27)12-6-4-10(18(24)25)8-14(12)20(28)29/h3-8,15H,2H2,1H3.
What are the key properties of ethyl 2,2-bis(2,4-dinitrophenyl)acetate?
ethyl 2,2-bis(2,4-dinitrophenyl)acetate has a molecular weight of 420.29 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis(2,4-dinitrophenyl)acetate is sourced from PubChem (CID 22085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).