1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide

C18H13N3O6 — CID 177379055

IUPAC1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
SMILESO=C(NCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C18H13N3O6/c22-17-6-3-11-1-4-13(10-16(11)26-17)25-8-7-19-18(23)12-2-5-15-14(9-12)20-27-21(15)24/h1-6,9-10H,7-8H2,(H,19,23)
InChIKeyHWZIJELOOAWFCP-UHFFFAOYSA-N
MW367.32 g/mol
LogP1.38
Rot. Bonds5

About 1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide

1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide (PubChem CID 177379055) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is 1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
PubChem CID177379055
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC Name1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
SMILESO=C(NCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C18H13N3O6/c22-17-6-3-11-1-4-13(10-16(11)26-17)25-8-7-19-18(23)12-2-5-15-14(9-12)20-27-21(15)24/h1-6,9-10H,7-8H2,(H,19,23)
InChIKeyHWZIJELOOAWFCP-UHFFFAOYSA-N
XLogP1.38
TPSA121.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The IUPAC name of 1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide (CID 177379055) is 1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide.
What is the SMILES notation for 1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The canonical SMILES for 1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide is O=C(NCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-].
What is the InChIKey of 1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The InChIKey is HWZIJELOOAWFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O6/c22-17-6-3-11-1-4-13(10-16(11)26-17)25-8-7-19-18(23)12-2-5-15-14(9-12)20-27-21(15)24/h1-6,9-10H,7-8H2,(H,19,23).
What are the key properties of 1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide has a molecular weight of 367.32 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide is sourced from PubChem (CID 177379055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).