methyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate

C17H14N2O7 — CID 173339338

IUPACmethyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate
SMILESCOC(=O)COc1c(C=Cc2ccccc2)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O7/c1-25-15(20)11-26-17-13(8-7-12-5-3-2-4-6-12)9-10-14(18(21)22)16(17)19(23)24/h2-10H,11H2,1H3
InChIKeyNCLMDGRZCFAHAD-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.23
Rot. Bonds7

About methyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate

methyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate (PubChem CID 173339338) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is methyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate
PubChem CID173339338
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Namemethyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate
SMILESCOC(=O)COc1c(C=Cc2ccccc2)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O7/c1-25-15(20)11-26-17-13(8-7-12-5-3-2-4-6-12)9-10-14(18(21)22)16(17)19(23)24/h2-10H,11H2,1H3
InChIKeyNCLMDGRZCFAHAD-UHFFFAOYSA-N
XLogP3.23
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate?
The IUPAC name of methyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate (CID 173339338) is methyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate is COC(=O)COc1c(C=Cc2ccccc2)ccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate?
The InChIKey is NCLMDGRZCFAHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7/c1-25-15(20)11-26-17-13(8-7-12-5-3-2-4-6-12)9-10-14(18(21)22)16(17)19(23)24/h2-10H,11H2,1H3.
What are the key properties of methyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate?
methyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate has a molecular weight of 358.31 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3-dinitro-6-(2-phenylethenyl)phenoxy]acetate is sourced from PubChem (CID 173339338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).