cyano carbamimidate

C2H3N3O — CID 57445531

IUPACcyano carbamimidate
SMILES[H]/N=C(/N)OC#N
InChIInChI=1S/C2H3N3O/c3-1-6-2(4)5/h(H3,4,5)
InChIKeyGQJXOXSZNVPXOK-UHFFFAOYSA-N
MW85.07 g/mol
LogP-0.62
Rot. Bonds

About cyano carbamimidate

cyano carbamimidate (PubChem CID 57445531) has the molecular formula C2H3N3O and a molecular weight of 85.07 g/mol. Its IUPAC name is cyano carbamimidate.

Molecular Properties

Compound Namecyano carbamimidate
PubChem CID57445531
Molecular FormulaC2H3N3O
Molecular Weight85.07 g/mol
Exact Mass85.03
IUPAC Namecyano carbamimidate
SMILES[H]/N=C(/N)OC#N
InChIInChI=1S/C2H3N3O/c3-1-6-2(4)5/h(H3,4,5)
InChIKeyGQJXOXSZNVPXOK-UHFFFAOYSA-N
XLogP-0.62
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.07
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

phosphanylmethanimidamide;hydrate
CID 174901910
chloro carbamimidate
CID 19087492
isothiocyanato carbamimidate
CID 88817928
2-cyanobut-2-enimidamide
CID 123857678
3-cyanobut-3-enimidamide
CID 169435888
ethanimidamide;hydrate;hydrochloride
CID 160733537
CID 131868800
CID 131868800
2-amino-4,5-dimethoxybenzenecarboximidoyl cyanide
CID 123755220
carbamimidoyl (1Z)-ethanehydrazonate
CID 67943615
carbamimidoyl N-aminocarbamate
CID 174816859
butyl 2-cyanoethanimidate
CID 89030633
alumanylmethanimidamide
CID 174565420

Frequently Asked Questions

What is the IUPAC name of cyano carbamimidate?
The IUPAC name of cyano carbamimidate (CID 57445531) is cyano carbamimidate.
What is the SMILES notation for cyano carbamimidate?
The canonical SMILES for cyano carbamimidate is [H]/N=C(/N)OC#N.
What is the InChIKey of cyano carbamimidate?
The InChIKey is GQJXOXSZNVPXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3O/c3-1-6-2(4)5/h(H3,4,5).
What are the key properties of cyano carbamimidate?
cyano carbamimidate has a molecular weight of 85.07 g/mol, XLogP of -0.62, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano carbamimidate is sourced from PubChem (CID 57445531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).