[(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium

C6H9N2O2+ — CID 7070583

IUPAC[(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium
SMILESCCOC(=O)[C@@H](C#N)C=[NH2+]
InChIInChI=1S/C6H8N2O2/c1-2-10-6(9)5(3-7)4-8/h3,5,7H,2H2,1H3/p+1/t5-/m1/s1
InChIKeySEBWTSVLSWPBKR-RXMQYKEDSA-O
MW141.15 g/mol
LogP-1.48
Rot. Bonds3

About [(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium

[(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium (PubChem CID 7070583) has the molecular formula C6H9N2O2+ and a molecular weight of 141.15 g/mol. Its IUPAC name is [(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium.

Molecular Properties

Compound Name[(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium
PubChem CID7070583
Molecular FormulaC6H9N2O2+
Molecular Weight141.15 g/mol
Exact Mass141.07
IUPAC Name[(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium
SMILESCCOC(=O)[C@@H](C#N)C=[NH2+]
InChIInChI=1S/C6H8N2O2/c1-2-10-6(9)5(3-7)4-8/h3,5,7H,2H2,1H3/p+1/t5-/m1/s1
InChIKeySEBWTSVLSWPBKR-RXMQYKEDSA-O
XLogP-1.48
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-iminopropanoate
CID 22749237
Ethyl 3-imino-2-methylpropanoate
CID 54550112
Butyl 3-imino-2-methylpropanoate
CID 53647701
Methyl 3-imino-2-methylpropanoate
CID 53852807
Butyl 2-cyano-3-iminopropanoate
CID 53970772
2-Methylpropyl 2-cyano-3-iminopropanoate
CID 54119748
Propyl 3-iminopropanoate
CID 54416384
Propyl 3-imino-2-methylpropanoate
CID 57167242
Ethyl 2-cyano-3-iminopropanoate
CID 78443559
Ethyl 2-cyano-3-(cyanomethylimino)propanoate
CID 123269444
Ethyl 3-imino-2-methanimidoylpropanoate
CID 123918068
3-Iminopropyl propanoate
CID 150328602

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium?
The IUPAC name of [(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium (CID 7070583) is [(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium.
What is the SMILES notation for [(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium?
The canonical SMILES for [(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium is CCOC(=O)[C@@H](C#N)C=[NH2+].
What is the InChIKey of [(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium?
The InChIKey is SEBWTSVLSWPBKR-RXMQYKEDSA-O. The full InChI is InChI=1S/C6H8N2O2/c1-2-10-6(9)5(3-7)4-8/h3,5,7H,2H2,1H3/p+1/t5-/m1/s1.
What are the key properties of [(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium?
[(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium has a molecular weight of 141.15 g/mol, XLogP of -1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium is sourced from PubChem (CID 7070583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).