[1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate

C21H16N4O7 — CID 118796604

IUPAC[1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
SMILESO=C(COc1cc(=O)oc2ccccc12)OCc1cn(Cc2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C21H16N4O7/c26-20-9-19(16-6-2-4-8-18(16)32-20)30-13-21(27)31-12-15-11-24(23-22-15)10-14-5-1-3-7-17(14)25(28)29/h1-9,11H,10,12-13H2
InChIKeyXOABDAQCJZOPTR-UHFFFAOYSA-N
MW436.38 g/mol
LogP2.46
Rot. Bonds8

About [1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate

[1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate (PubChem CID 118796604) has the molecular formula C21H16N4O7 and a molecular weight of 436.38 g/mol. Its IUPAC name is [1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate.

Molecular Properties

Compound Name[1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
PubChem CID118796604
Molecular FormulaC21H16N4O7
Molecular Weight436.38 g/mol
Exact Mass436.10
IUPAC Name[1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
SMILESO=C(COc1cc(=O)oc2ccccc12)OCc1cn(Cc2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C21H16N4O7/c26-20-9-19(16-6-2-4-8-18(16)32-20)30-13-21(27)31-12-15-11-24(23-22-15)10-14-5-1-3-7-17(14)25(28)29/h1-9,11H,10,12-13H2
InChIKeyXOABDAQCJZOPTR-UHFFFAOYSA-N
XLogP2.46
TPSA139.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 [1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The IUPAC name of [1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate (CID 118796604) is [1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate.
What is the SMILES notation for [1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The canonical SMILES for [1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate is O=C(COc1cc(=O)oc2ccccc12)OCc1cn(Cc2ccccc2[N+](=O)[O-])nn1.
What is the InChIKey of [1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The InChIKey is XOABDAQCJZOPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O7/c26-20-9-19(16-6-2-4-8-18(16)32-20)30-13-21(27)31-12-15-11-24(23-22-15)10-14-5-1-3-7-17(14)25(28)29/h1-9,11H,10,12-13H2.
What are the key properties of [1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
[1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate has a molecular weight of 436.38 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate is sourced from PubChem (CID 118796604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).