[(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate

C4H2N6O3 — CID 139776945

IUPAC[(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate
SMILESN#CO/N=C(\N)N(OC#N)OC#N
InChIInChI=1S/C4H2N6O3/c5-1-11-9-4(8)10(12-2-6)13-3-7/h(H2,8,9)
InChIKeyMBGLEXXTHSMHLZ-UHFFFAOYSA-N
MW182.10 g/mol
LogP-1.16
Rot. Bonds3

About [(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate

[(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate (PubChem CID 139776945) has the molecular formula C4H2N6O3 and a molecular weight of 182.10 g/mol. Its IUPAC name is [(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate.

Molecular Properties

Compound Name[(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate
PubChem CID139776945
Molecular FormulaC4H2N6O3
Molecular Weight182.10 g/mol
Exact Mass182.02
IUPAC Name[(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate
SMILESN#CO/N=C(\N)N(OC#N)OC#N
InChIInChI=1S/C4H2N6O3/c5-1-11-9-4(8)10(12-2-6)13-3-7/h(H2,8,9)
InChIKeyMBGLEXXTHSMHLZ-UHFFFAOYSA-N
XLogP-1.16
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.10
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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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Related Compounds

(cyanatodiazenyl) cyanate
CID 175722375
[cyano(thiocyanato)amino] cyanate
CID 151836977
potassium;amino cyanate;hydride
CID 174784610
(dimethoxyamino) cyanate
CID 167295217
1-cyano-1,2-dimethylguanidine
CID 21023741
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate
CID 88659258
2-amino-2-oxo-N-propan-2-yloxyethanimidoyl cyanide
CID 71438651
2-cyano-1,1-bis(3-methylbutyl)guanidine
CID 88726763
(Z)-3,4-diaminohex-3-enedinitrile
CID 55290904
2-((15N)azanylidyne(113C)methyl)(13C)guanidine
CID 172880658
methyl N'-cyanocarbamimidate
CID 15646036
ethoxy N'-cyanocarbamimidate
CID 175980357

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate?
The IUPAC name of [(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate (CID 139776945) is [(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate.
What is the SMILES notation for [(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate?
The canonical SMILES for [(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate is N#CO/N=C(\N)N(OC#N)OC#N.
What is the InChIKey of [(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate?
The InChIKey is MBGLEXXTHSMHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N6O3/c5-1-11-9-4(8)10(12-2-6)13-3-7/h(H2,8,9).
What are the key properties of [(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate?
[(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate has a molecular weight of 182.10 g/mol, XLogP of -1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(dicyanatoamino)methylidene]amino] cyanate is sourced from PubChem (CID 139776945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).