[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate

C13H15N5O3 — CID 6373766

IUPAC[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C(/c2nonc2N)N(C)C)cc1
InChIInChI=1S/C13H15N5O3/c1-8-4-6-9(7-5-8)13(19)20-17-12(18(2)3)10-11(14)16-21-15-10/h4-7H,1-3H3,(H2,14,16)/b17-12-
InChIKeyIJWAUHCWNSXSEQ-ATVHPVEESA-N
MW289.30 g/mol
LogP1.04
Rot. Bonds3

About [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate

[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate (PubChem CID 6373766) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate
PubChem CID6373766
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C(/c2nonc2N)N(C)C)cc1
InChIInChI=1S/C13H15N5O3/c1-8-4-6-9(7-5-8)13(19)20-17-12(18(2)3)10-11(14)16-21-15-10/h4-7H,1-3H3,(H2,14,16)/b17-12-
InChIKeyIJWAUHCWNSXSEQ-ATVHPVEESA-N
XLogP1.04
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate?
The IUPAC name of [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate (CID 6373766) is [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate?
The canonical SMILES for [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)O/N=C(/c2nonc2N)N(C)C)cc1.
What is the InChIKey of [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate?
The InChIKey is IJWAUHCWNSXSEQ-ATVHPVEESA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-4-6-9(7-5-8)13(19)20-17-12(18(2)3)10-11(14)16-21-15-10/h4-7H,1-3H3,(H2,14,16)/b17-12-.
What are the key properties of [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate?
[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate has a molecular weight of 289.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 6373766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).