methyl 4-imidazol-1-yl-3,5-dinitrobenzoate

C11H8N4O6 — CID 4594066

IUPACmethyl 4-imidazol-1-yl-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O6/c1-21-11(16)7-4-8(14(17)18)10(9(5-7)15(19)20)13-3-2-12-6-13/h2-6H,1H3
InChIKeySDDIPIYYPSFJAV-UHFFFAOYSA-N
MW292.21 g/mol
LogP1.48
Rot. Bonds4

About methyl 4-imidazol-1-yl-3,5-dinitrobenzoate

methyl 4-imidazol-1-yl-3,5-dinitrobenzoate (PubChem CID 4594066) has the molecular formula C11H8N4O6 and a molecular weight of 292.21 g/mol. Its IUPAC name is methyl 4-imidazol-1-yl-3,5-dinitrobenzoate.

Molecular Properties

Compound Namemethyl 4-imidazol-1-yl-3,5-dinitrobenzoate
PubChem CID4594066
Molecular FormulaC11H8N4O6
Molecular Weight292.21 g/mol
Exact Mass292.04
IUPAC Namemethyl 4-imidazol-1-yl-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O6/c1-21-11(16)7-4-8(14(17)18)10(9(5-7)15(19)20)13-3-2-12-6-13/h2-6H,1H3
InChIKeySDDIPIYYPSFJAV-UHFFFAOYSA-N
XLogP1.48
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-imidazol-1-yl-3,5-dinitrobenzoate?
The IUPAC name of methyl 4-imidazol-1-yl-3,5-dinitrobenzoate (CID 4594066) is methyl 4-imidazol-1-yl-3,5-dinitrobenzoate.
What is the SMILES notation for methyl 4-imidazol-1-yl-3,5-dinitrobenzoate?
The canonical SMILES for methyl 4-imidazol-1-yl-3,5-dinitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-imidazol-1-yl-3,5-dinitrobenzoate?
The InChIKey is SDDIPIYYPSFJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O6/c1-21-11(16)7-4-8(14(17)18)10(9(5-7)15(19)20)13-3-2-12-6-13/h2-6H,1H3.
What are the key properties of methyl 4-imidazol-1-yl-3,5-dinitrobenzoate?
methyl 4-imidazol-1-yl-3,5-dinitrobenzoate has a molecular weight of 292.21 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-imidazol-1-yl-3,5-dinitrobenzoate is sourced from PubChem (CID 4594066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).