(2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate

C11H7N5O8 — CID 15284854

IUPAC(2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate
SMILESO=C(Cn1ccnc1)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H7N5O8/c17-10(5-13-2-1-12-6-13)24-11-8(15(20)21)3-7(14(18)19)4-9(11)16(22)23/h1-4,6H,5H2
InChIKeyHQPJNHDOHIGSHO-UHFFFAOYSA-N
MW337.20 g/mol
LogP1.21
Rot. Bonds6

About (2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate

(2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate (PubChem CID 15284854) has the molecular formula C11H7N5O8 and a molecular weight of 337.20 g/mol. Its IUPAC name is (2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate.

Molecular Properties

Compound Name(2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate
PubChem CID15284854
Molecular FormulaC11H7N5O8
Molecular Weight337.20 g/mol
Exact Mass337.03
IUPAC Name(2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate
SMILESO=C(Cn1ccnc1)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H7N5O8/c17-10(5-13-2-1-12-6-13)24-11-8(15(20)21)3-7(14(18)19)4-9(11)16(22)23/h1-4,6H,5H2
InChIKeyHQPJNHDOHIGSHO-UHFFFAOYSA-N
XLogP1.21
TPSA173.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.21
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate 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 (2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate?
The IUPAC name of (2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate (CID 15284854) is (2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate.
What is the SMILES notation for (2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate?
The canonical SMILES for (2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate is O=C(Cn1ccnc1)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate?
The InChIKey is HQPJNHDOHIGSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O8/c17-10(5-13-2-1-12-6-13)24-11-8(15(20)21)3-7(14(18)19)4-9(11)16(22)23/h1-4,6H,5H2.
What are the key properties of (2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate?
(2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate has a molecular weight of 337.20 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate is sourced from PubChem (CID 15284854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).