5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide

C14H14N6O5 — CID 11279428

IUPAC5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide
SMILESO=C(NCCn1ccnc1)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N6O5/c21-14(16-2-4-17-3-1-15-9-17)10-7-12(18-5-6-18)13(20(24)25)8-11(10)19(22)23/h1,3,7-9H,2,4-6H2,(H,16,21)
InChIKeyKWBKISWHNHAIRB-UHFFFAOYSA-N
MW346.30 g/mol
LogP0.95
Rot. Bonds7

About 5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide

5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide (PubChem CID 11279428) has the molecular formula C14H14N6O5 and a molecular weight of 346.30 g/mol. Its IUPAC name is 5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide.

Molecular Properties

Compound Name5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide
PubChem CID11279428
Molecular FormulaC14H14N6O5
Molecular Weight346.30 g/mol
Exact Mass346.10
IUPAC Name5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide
SMILESO=C(NCCn1ccnc1)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N6O5/c21-14(16-2-4-17-3-1-15-9-17)10-7-12(18-5-6-18)13(20(24)25)8-11(10)19(22)23/h1,3,7-9H,2,4-6H2,(H,16,21)
InChIKeyKWBKISWHNHAIRB-UHFFFAOYSA-N
XLogP0.95
TPSA136.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 50.95
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide?
The IUPAC name of 5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide (CID 11279428) is 5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide.
What is the SMILES notation for 5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide?
The canonical SMILES for 5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide is O=C(NCCn1ccnc1)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide?
The InChIKey is KWBKISWHNHAIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O5/c21-14(16-2-4-17-3-1-15-9-17)10-7-12(18-5-6-18)13(20(24)25)8-11(10)19(22)23/h1,3,7-9H,2,4-6H2,(H,16,21).
What are the key properties of 5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide?
5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide has a molecular weight of 346.30 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aziridin-1-yl)-N-(2-imidazol-1-ylethyl)-2,4-dinitrobenzamide is sourced from PubChem (CID 11279428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).