ethyl N-cyano-N-nitrocarbamimidate

C4H6N4O3 — CID 57137260

IUPACethyl N-cyano-N-nitrocarbamimidate
SMILES[H]/N=C(\OCC)N(C#N)[N+](=O)[O-]
InChIInChI=1S/C4H6N4O3/c1-2-11-4(6)7(3-5)8(9)10/h6H,2H2,1H3/b6-4-
InChIKeyMLVNTESBWZDKGI-XQRVVYSFSA-N
MW158.12 g/mol
LogP-0.07
Rot. Bonds2

About ethyl N-cyano-N-nitrocarbamimidate

ethyl N-cyano-N-nitrocarbamimidate (PubChem CID 57137260) has the molecular formula C4H6N4O3 and a molecular weight of 158.12 g/mol. Its IUPAC name is ethyl N-cyano-N-nitrocarbamimidate.

Molecular Properties

Compound Nameethyl N-cyano-N-nitrocarbamimidate
PubChem CID57137260
Molecular FormulaC4H6N4O3
Molecular Weight158.12 g/mol
Exact Mass158.04
IUPAC Nameethyl N-cyano-N-nitrocarbamimidate
SMILES[H]/N=C(\OCC)N(C#N)[N+](=O)[O-]
InChIInChI=1S/C4H6N4O3/c1-2-11-4(6)7(3-5)8(9)10/h6H,2H2,1H3/b6-4-
InChIKeyMLVNTESBWZDKGI-XQRVVYSFSA-N
XLogP-0.07
TPSA103.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.12
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-cyano-N-nitrocarbamimidate?
The IUPAC name of ethyl N-cyano-N-nitrocarbamimidate (CID 57137260) is ethyl N-cyano-N-nitrocarbamimidate.
What is the SMILES notation for ethyl N-cyano-N-nitrocarbamimidate?
The canonical SMILES for ethyl N-cyano-N-nitrocarbamimidate is [H]/N=C(\OCC)N(C#N)[N+](=O)[O-].
What is the InChIKey of ethyl N-cyano-N-nitrocarbamimidate?
The InChIKey is MLVNTESBWZDKGI-XQRVVYSFSA-N. The full InChI is InChI=1S/C4H6N4O3/c1-2-11-4(6)7(3-5)8(9)10/h6H,2H2,1H3/b6-4-.
What are the key properties of ethyl N-cyano-N-nitrocarbamimidate?
ethyl N-cyano-N-nitrocarbamimidate has a molecular weight of 158.12 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-cyano-N-nitrocarbamimidate is sourced from PubChem (CID 57137260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).