[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate

C8H14N6O3 — CID 5372680

IUPAC[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O/N=C(/N)c1nonc1N
InChIInChI=1S/C8H14N6O3/c1-8(2,3)11-7(15)16-13-5(9)4-6(10)14-17-12-4/h1-3H3,(H2,9,13)(H2,10,14)(H,11,15)
InChIKeyDKMMBCUKYVEARP-UHFFFAOYSA-N
MW242.24 g/mol
LogP-0.20
Rot. Bonds2

About [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate

[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate (PubChem CID 5372680) has the molecular formula C8H14N6O3 and a molecular weight of 242.24 g/mol. Its IUPAC name is [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate
PubChem CID5372680
Molecular FormulaC8H14N6O3
Molecular Weight242.24 g/mol
Exact Mass242.11
IUPAC Name[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O/N=C(/N)c1nonc1N
InChIInChI=1S/C8H14N6O3/c1-8(2,3)11-7(15)16-13-5(9)4-6(10)14-17-12-4/h1-3H3,(H2,9,13)(H2,10,14)(H,11,15)
InChIKeyDKMMBCUKYVEARP-UHFFFAOYSA-N
XLogP-0.20
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
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 [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate?
The IUPAC name of [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate (CID 5372680) is [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate.
What is the SMILES notation for [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate?
The canonical SMILES for [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate is CC(C)(C)NC(=O)O/N=C(/N)c1nonc1N.
What is the InChIKey of [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate?
The InChIKey is DKMMBCUKYVEARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O3/c1-8(2,3)11-7(15)16-13-5(9)4-6(10)14-17-12-4/h1-3H3,(H2,9,13)(H2,10,14)(H,11,15).
What are the key properties of [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate?
[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate has a molecular weight of 242.24 g/mol, XLogP of -0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate is sourced from PubChem (CID 5372680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).