(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium

C14H13N6O2+ — CID 135804420

IUPAC(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium
SMILESNC(=N/[NH+]=C/c1c(O)ccc2ccccc12)c1nonc1N
InChIInChI=1S/C14H12N6O2/c15-13(12-14(16)20-22-19-12)18-17-7-10-9-4-2-1-3-8(9)5-6-11(10)21/h1-7,21H,(H2,15,18)(H2,16,20)/p+1/b17-7+
InChIKeyKDBNCFOWJSTCDU-REZTVBANSA-O
MW297.30 g/mol
LogP-0.67
Rot. Bonds3

About (E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium

(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium (PubChem CID 135804420) has the molecular formula C14H13N6O2+ and a molecular weight of 297.30 g/mol. Its IUPAC name is (E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium.

Molecular Properties

Compound Name(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium
PubChem CID135804420
Molecular FormulaC14H13N6O2+
Molecular Weight297.30 g/mol
Exact Mass297.11
IUPAC Name(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium
SMILESNC(=N/[NH+]=C/c1c(O)ccc2ccccc12)c1nonc1N
InChIInChI=1S/C14H12N6O2/c15-13(12-14(16)20-22-19-12)18-17-7-10-9-4-2-1-3-8(9)5-6-11(10)21/h1-7,21H,(H2,15,18)(H2,16,20)/p+1/b17-7+
InChIKeyKDBNCFOWJSTCDU-REZTVBANSA-O
XLogP-0.67
TPSA137.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium?
The IUPAC name of (E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium (CID 135804420) is (E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium.
What is the SMILES notation for (E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium?
The canonical SMILES for (E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium is NC(=N/[NH+]=C/c1c(O)ccc2ccccc12)c1nonc1N.
What is the InChIKey of (E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium?
The InChIKey is KDBNCFOWJSTCDU-REZTVBANSA-O. The full InChI is InChI=1S/C14H12N6O2/c15-13(12-14(16)20-22-19-12)18-17-7-10-9-4-2-1-3-8(9)5-6-11(10)21/h1-7,21H,(H2,15,18)(H2,16,20)/p+1/b17-7+.
What are the key properties of (E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium?
(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium has a molecular weight of 297.30 g/mol, XLogP of -0.67, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxynaphthalen-1-yl)methylidene]azanium is sourced from PubChem (CID 135804420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).