ethyl 2,2-diisocyanoethanimidate

C6H7N3O — CID 90689305

IUPACethyl 2,2-diisocyanoethanimidate
SMILES[H]/N=C(\OCC)C([N+]#[C-])[N+]#[C-]
InChIInChI=1S/C6H7N3O/c1-4-10-5(7)6(8-2)9-3/h6-7H,4H2,1H3/b7-5-
InChIKeyHMVHGSPDCGWBBQ-ALCCZGGFSA-N
MW137.14 g/mol
LogP1.16
Rot. Bonds2

About ethyl 2,2-diisocyanoethanimidate

ethyl 2,2-diisocyanoethanimidate (PubChem CID 90689305) has the molecular formula C6H7N3O and a molecular weight of 137.14 g/mol. Its IUPAC name is ethyl 2,2-diisocyanoethanimidate.

Molecular Properties

Compound Nameethyl 2,2-diisocyanoethanimidate
PubChem CID90689305
Molecular FormulaC6H7N3O
Molecular Weight137.14 g/mol
Exact Mass137.06
IUPAC Nameethyl 2,2-diisocyanoethanimidate
SMILES[H]/N=C(\OCC)C([N+]#[C-])[N+]#[C-]
InChIInChI=1S/C6H7N3O/c1-4-10-5(7)6(8-2)9-3/h6-7H,4H2,1H3/b7-5-
InChIKeyHMVHGSPDCGWBBQ-ALCCZGGFSA-N
XLogP1.16
TPSA41.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-imino-2-isocyanopentanedioate
CID 90849207
ethyl 2-(4-fluorophenyl)-2-hydroxyethanimidate
CID 13091997
ethyl 2-hydroxy-2-thiophen-2-ylethanimidate
CID 12962603
ethyl 3-oxo-2-phenylbutanimidate
CID 24973924
ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate
CID 12962627
ethyl 2-hydroxy-2-(1,2-thiazol-5-yl)ethanimidate;hydrochloride
CID 21271228
ethyl 2-(5-chlorothiophen-2-yl)-2-hydroxyethanimidate
CID 12962614
ethyl (2R)-2-naphthalen-1-ylpropanimidate
CID 125482939
diethyl 2-isocyanobutanedioate
CID 4984859
ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate
CID 92975441
ethyl 2-(2-chloro-6-fluorophenyl)-2-hydroxyethanimidate;hydrochloride
CID 13091979
ethyl 2-amino-2-iminoacetate
CID 19017716

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diisocyanoethanimidate?
The IUPAC name of ethyl 2,2-diisocyanoethanimidate (CID 90689305) is ethyl 2,2-diisocyanoethanimidate.
What is the SMILES notation for ethyl 2,2-diisocyanoethanimidate?
The canonical SMILES for ethyl 2,2-diisocyanoethanimidate is [H]/N=C(\OCC)C([N+]#[C-])[N+]#[C-].
What is the InChIKey of ethyl 2,2-diisocyanoethanimidate?
The InChIKey is HMVHGSPDCGWBBQ-ALCCZGGFSA-N. The full InChI is InChI=1S/C6H7N3O/c1-4-10-5(7)6(8-2)9-3/h6-7H,4H2,1H3/b7-5-.
What are the key properties of ethyl 2,2-diisocyanoethanimidate?
ethyl 2,2-diisocyanoethanimidate has a molecular weight of 137.14 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diisocyanoethanimidate is sourced from PubChem (CID 90689305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).