3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate

C15H10N2O8 — CID 175233348

IUPAC3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O8/c1-24-14(18)9-3-2-4-10(7-9)15(19)25-13-6-5-11(16(20)21)8-12(13)17(22)23/h2-8H,1H3
InChIKeyANCWEYIBIFANSA-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.51
Rot. Bonds5

About 3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate

3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate (PubChem CID 175233348) has the molecular formula C15H10N2O8 and a molecular weight of 346.25 g/mol. Its IUPAC name is 3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
PubChem CID175233348
Molecular FormulaC15H10N2O8
Molecular Weight346.25 g/mol
Exact Mass346.04
IUPAC Name3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O8/c1-24-14(18)9-3-2-4-10(7-9)15(19)25-13-6-5-11(16(20)21)8-12(13)17(22)23/h2-8H,1H3
InChIKeyANCWEYIBIFANSA-UHFFFAOYSA-N
XLogP2.51
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 3-nitrobenzoate
CID 166455377
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 17358902
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
(4,5-dicyano-2-nitrophenyl) benzoate
CID 13007070
methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108799749
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
methyl 3-(4-methyl-2-nitrophenoxy)benzoate
CID 133413619
[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19171712

Frequently Asked Questions

What is the IUPAC name of 3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate (CID 175233348) is 3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate?
The InChIKey is ANCWEYIBIFANSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O8/c1-24-14(18)9-3-2-4-10(7-9)15(19)25-13-6-5-11(16(20)21)8-12(13)17(22)23/h2-8H,1H3.
What are the key properties of 3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate?
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate has a molecular weight of 346.25 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 175233348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).