ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate

C16H16N4O6 — CID 162787868

IUPACethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate
SMILESCCOC(=O)C(Nc1ccccc1[N+](=O)[O-])c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O6/c1-2-26-16(21)15(10-7-8-11(17)14(9-10)20(24)25)18-12-5-3-4-6-13(12)19(22)23/h3-9,15,18H,2,17H2,1H3
InChIKeyVZKDHHNIJNFHPH-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.80
Rot. Bonds7

About ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate

ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate (PubChem CID 162787868) has the molecular formula C16H16N4O6 and a molecular weight of 360.33 g/mol. Its IUPAC name is ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate
PubChem CID162787868
Molecular FormulaC16H16N4O6
Molecular Weight360.33 g/mol
Exact Mass360.11
IUPAC Nameethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate
SMILESCCOC(=O)C(Nc1ccccc1[N+](=O)[O-])c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O6/c1-2-26-16(21)15(10-7-8-11(17)14(9-10)20(24)25)18-12-5-3-4-6-13(12)19(22)23/h3-9,15,18H,2,17H2,1H3
InChIKeyVZKDHHNIJNFHPH-UHFFFAOYSA-N
XLogP2.80
TPSA150.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate?
The IUPAC name of ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate (CID 162787868) is ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate.
What is the SMILES notation for ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate?
The canonical SMILES for ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate is CCOC(=O)C(Nc1ccccc1[N+](=O)[O-])c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate?
The InChIKey is VZKDHHNIJNFHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6/c1-2-26-16(21)15(10-7-8-11(17)14(9-10)20(24)25)18-12-5-3-4-6-13(12)19(22)23/h3-9,15,18H,2,17H2,1H3.
What are the key properties of ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate?
ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate has a molecular weight of 360.33 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-3-nitrophenyl)-2-(2-nitroanilino)acetate is sourced from PubChem (CID 162787868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).