[3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate

C17H11NO7 — CID 728401

IUPAC[3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(Oc3ccccc3[N+](=O)[O-])coc2c1
InChIInChI=1S/C17H11NO7/c1-10(19)24-11-6-7-12-15(8-11)23-9-16(17(12)20)25-14-5-3-2-4-13(14)18(21)22/h2-9H,1H3
InChIKeyRALBTYUFRQPFPB-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.42
Rot. Bonds4

About [3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate

[3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate (PubChem CID 728401) has the molecular formula C17H11NO7 and a molecular weight of 341.28 g/mol. Its IUPAC name is [3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate
PubChem CID728401
Molecular FormulaC17H11NO7
Molecular Weight341.28 g/mol
Exact Mass341.05
IUPAC Name[3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(Oc3ccccc3[N+](=O)[O-])coc2c1
InChIInChI=1S/C17H11NO7/c1-10(19)24-11-6-7-12-15(8-11)23-9-16(17(12)20)25-14-5-3-2-4-13(14)18(21)22/h2-9H,1H3
InChIKeyRALBTYUFRQPFPB-UHFFFAOYSA-N
XLogP3.42
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.42
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate?
The IUPAC name of [3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate (CID 728401) is [3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3[N+](=O)[O-])coc2c1.
What is the InChIKey of [3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate?
The InChIKey is RALBTYUFRQPFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO7/c1-10(19)24-11-6-7-12-15(8-11)23-9-16(17(12)20)25-14-5-3-2-4-13(14)18(21)22/h2-9H,1H3.
What are the key properties of [3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate?
[3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate has a molecular weight of 341.28 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 728401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).