tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate

C17H20N4O5 — CID 18695422

IUPACtert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate
SMILESCC(=O)c1cc([N+](=O)[O-])c(NCC(=O)OC(C)(C)C)cc1-n1ccnc1
InChIInChI=1S/C17H20N4O5/c1-11(22)12-7-15(21(24)25)13(8-14(12)20-6-5-18-10-20)19-9-16(23)26-17(2,3)4/h5-8,10,19H,9H2,1-4H3
InChIKeyAIODKUAQFZEFKU-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.74
Rot. Bonds6

About tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate

tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate (PubChem CID 18695422) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate
PubChem CID18695422
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Nametert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate
SMILESCC(=O)c1cc([N+](=O)[O-])c(NCC(=O)OC(C)(C)C)cc1-n1ccnc1
InChIInChI=1S/C17H20N4O5/c1-11(22)12-7-15(21(24)25)13(8-14(12)20-6-5-18-10-20)19-9-16(23)26-17(2,3)4/h5-8,10,19H,9H2,1-4H3
InChIKeyAIODKUAQFZEFKU-UHFFFAOYSA-N
XLogP2.74
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(4-acetyl-5-imidazol-1-yl-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 tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate?
The IUPAC name of tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate (CID 18695422) is tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate.
What is the SMILES notation for tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate?
The canonical SMILES for tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate is CC(=O)c1cc([N+](=O)[O-])c(NCC(=O)OC(C)(C)C)cc1-n1ccnc1.
What is the InChIKey of tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate?
The InChIKey is AIODKUAQFZEFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-11(22)12-7-15(21(24)25)13(8-14(12)20-6-5-18-10-20)19-9-16(23)26-17(2,3)4/h5-8,10,19H,9H2,1-4H3.
What are the key properties of tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate?
tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate has a molecular weight of 360.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate is sourced from PubChem (CID 18695422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).