6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one

C18H12N4O5 — CID 118709909

IUPAC6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one
SMILESO=c1ccc2cc(OCc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)ccc2o1
InChIInChI=1S/C18H12N4O5/c23-18-8-1-12-9-16(6-7-17(12)27-18)26-11-13-10-21(20-19-13)14-2-4-15(5-3-14)22(24)25/h1-10H,11H2
InChIKeyPCEJVIDJAWBJTB-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.86
Rot. Bonds5

About 6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one

6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one (PubChem CID 118709909) has the molecular formula C18H12N4O5 and a molecular weight of 364.32 g/mol. Its IUPAC name is 6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one
PubChem CID118709909
Molecular FormulaC18H12N4O5
Molecular Weight364.32 g/mol
Exact Mass364.08
IUPAC Name6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one
SMILESO=c1ccc2cc(OCc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)ccc2o1
InChIInChI=1S/C18H12N4O5/c23-18-8-1-12-9-16(6-7-17(12)27-18)26-11-13-10-21(20-19-13)14-2-4-15(5-3-14)22(24)25/h1-10H,11H2
InChIKeyPCEJVIDJAWBJTB-UHFFFAOYSA-N
XLogP2.86
TPSA113.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one (CID 118709909) is 6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one is O=c1ccc2cc(OCc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)ccc2o1.
What is the InChIKey of 6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is PCEJVIDJAWBJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O5/c23-18-8-1-12-9-16(6-7-17(12)27-18)26-11-13-10-21(20-19-13)14-2-4-15(5-3-14)22(24)25/h1-10H,11H2.
What are the key properties of 6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one?
6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 364.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 118709909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).