(4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate

C14H10N2O4 — CID 2823002

IUPAC(4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
SMILESCOc1ccc(OC(=O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C14H10N2O4/c1-18-10-3-5-11(6-4-10)19-14(17)9-2-7-12-13(8-9)16-20-15-12/h2-8H,1H3
InChIKeyZFBPJJSPZABAHG-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.45
Rot. Bonds3

About (4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate

(4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate (PubChem CID 2823002) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is (4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
PubChem CID2823002
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name(4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
SMILESCOc1ccc(OC(=O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C14H10N2O4/c1-18-10-3-5-11(6-4-10)19-14(17)9-2-7-12-13(8-9)16-20-15-12/h2-8H,1H3
InChIKeyZFBPJJSPZABAHG-UHFFFAOYSA-N
XLogP2.45
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate?
The IUPAC name of (4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate (CID 2823002) is (4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate is COc1ccc(OC(=O)c2ccc3nonc3c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate?
The InChIKey is ZFBPJJSPZABAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c1-18-10-3-5-11(6-4-10)19-14(17)9-2-7-12-13(8-9)16-20-15-12/h2-8H,1H3.
What are the key properties of (4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate?
(4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate has a molecular weight of 270.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate is sourced from PubChem (CID 2823002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).