[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate

C14H13N3O4 — CID 6292772

IUPAC[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C2\CCCc3nonc32)cc1
InChIInChI=1S/C14H13N3O4/c1-19-10-7-5-9(6-8-10)14(18)20-15-11-3-2-4-12-13(11)17-21-16-12/h5-8H,2-4H2,1H3/b15-11+
InChIKeyQWCFDEKAWOHARH-RVDMUPIBSA-N
MW287.27 g/mol
LogP1.98
Rot. Bonds3

About [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate

[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate (PubChem CID 6292772) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate.

Molecular Properties

Compound Name[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate
PubChem CID6292772
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C2\CCCc3nonc32)cc1
InChIInChI=1S/C14H13N3O4/c1-19-10-7-5-9(6-8-10)14(18)20-15-11-3-2-4-12-13(11)17-21-16-12/h5-8H,2-4H2,1H3/b15-11+
InChIKeyQWCFDEKAWOHARH-RVDMUPIBSA-N
XLogP1.98
TPSA86.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate?
The IUPAC name of [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate (CID 6292772) is [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate.
What is the SMILES notation for [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate?
The canonical SMILES for [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate is COc1ccc(C(=O)O/N=C2\CCCc3nonc32)cc1.
What is the InChIKey of [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate?
The InChIKey is QWCFDEKAWOHARH-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-19-10-7-5-9(6-8-10)14(18)20-15-11-3-2-4-12-13(11)17-21-16-12/h5-8H,2-4H2,1H3/b15-11+.
What are the key properties of [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate?
[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate has a molecular weight of 287.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methoxybenzoate is sourced from PubChem (CID 6292772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).