benzyl 3,5-dinitrobenzoate

C14H10N2O6 — CID 517855

IUPACbenzyl 3,5-dinitrobenzoate
SMILESO=C(OCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O6/c17-14(22-9-10-4-2-1-3-5-10)11-6-12(15(18)19)8-13(7-11)16(20)21/h1-8H,9H2
InChIKeyULVFRRGXEDYWEM-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.86
Rot. Bonds5

About benzyl 3,5-dinitrobenzoate

benzyl 3,5-dinitrobenzoate (PubChem CID 517855) has the molecular formula C14H10N2O6 and a molecular weight of 302.24 g/mol. Its IUPAC name is benzyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Namebenzyl 3,5-dinitrobenzoate
PubChem CID517855
Molecular FormulaC14H10N2O6
Molecular Weight302.24 g/mol
Exact Mass302.05
IUPAC Namebenzyl 3,5-dinitrobenzoate
SMILESO=C(OCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O6/c17-14(22-9-10-4-2-1-3-5-10)11-6-12(15(18)19)8-13(7-11)16(20)21/h1-8H,9H2
InChIKeyULVFRRGXEDYWEM-UHFFFAOYSA-N
XLogP2.86
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 3,5-dinitrobenzoate 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 benzyl 3,5-dinitrobenzoate?
The IUPAC name of benzyl 3,5-dinitrobenzoate (CID 517855) is benzyl 3,5-dinitrobenzoate.
What is the SMILES notation for benzyl 3,5-dinitrobenzoate?
The canonical SMILES for benzyl 3,5-dinitrobenzoate is O=C(OCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of benzyl 3,5-dinitrobenzoate?
The InChIKey is ULVFRRGXEDYWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O6/c17-14(22-9-10-4-2-1-3-5-10)11-6-12(15(18)19)8-13(7-11)16(20)21/h1-8H,9H2.
What are the key properties of benzyl 3,5-dinitrobenzoate?
benzyl 3,5-dinitrobenzoate has a molecular weight of 302.24 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,5-dinitrobenzoate is sourced from PubChem (CID 517855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).