[[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate

C15H13N5O5 — CID 6820576

IUPAC[[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate
SMILESCC(=O)ON=C1CCc2nonc2C1=NNC(=O)c1ccc(O)cc1
InChIInChI=1S/C15H13N5O5/c1-8(21)24-18-11-6-7-12-14(20-25-19-12)13(11)16-17-15(23)9-2-4-10(22)5-3-9/h2-5,22H,6-7H2,1H3,(H,17,23)
InChIKeyGZIANDBDTAYZRN-UHFFFAOYSA-N
MW343.30 g/mol
LogP0.77
Rot. Bonds3

About [[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate

[[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate (PubChem CID 6820576) has the molecular formula C15H13N5O5 and a molecular weight of 343.30 g/mol. Its IUPAC name is [[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate.

Molecular Properties

Compound Name[[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate
PubChem CID6820576
Molecular FormulaC15H13N5O5
Molecular Weight343.30 g/mol
Exact Mass343.09
IUPAC Name[[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate
SMILESCC(=O)ON=C1CCc2nonc2C1=NNC(=O)c1ccc(O)cc1
InChIInChI=1S/C15H13N5O5/c1-8(21)24-18-11-6-7-12-14(20-25-19-12)13(11)16-17-15(23)9-2-4-10(22)5-3-9/h2-5,22H,6-7H2,1H3,(H,17,23)
InChIKeyGZIANDBDTAYZRN-UHFFFAOYSA-N
XLogP0.77
TPSA139.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 [[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate?
The IUPAC name of [[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate (CID 6820576) is [[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate.
What is the SMILES notation for [[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate?
The canonical SMILES for [[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate is CC(=O)ON=C1CCc2nonc2C1=NNC(=O)c1ccc(O)cc1.
What is the InChIKey of [[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate?
The InChIKey is GZIANDBDTAYZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O5/c1-8(21)24-18-11-6-7-12-14(20-25-19-12)13(11)16-17-15(23)9-2-4-10(22)5-3-9/h2-5,22H,6-7H2,1H3,(H,17,23).
What are the key properties of [[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate?
[[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate has a molecular weight of 343.30 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate is sourced from PubChem (CID 6820576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).