2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate

C6H11N3O5 — CID 134897154

IUPAC2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate
SMILESCOC(=O)C[NH2+]CCC#N.O=[N+]([O-])[O-]
InChIInChI=1S/C6H10N2O2.NO3/c1-10-6(9)5-8-4-2-3-7;2-1(3)4/h8H,2,4-5H2,1H3;/q;-1/p+1
InChIKeyZQPDEDYNHGYXII-UHFFFAOYSA-O
MW205.17 g/mol
LogP-1.60
Rot. Bonds4

About 2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate

2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate (PubChem CID 134897154) has the molecular formula C6H11N3O5 and a molecular weight of 205.17 g/mol. Its IUPAC name is 2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate.

Molecular Properties

Compound Name2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate
PubChem CID134897154
Molecular FormulaC6H11N3O5
Molecular Weight205.17 g/mol
Exact Mass205.07
IUPAC Name2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate
SMILESCOC(=O)C[NH2+]CCC#N.O=[N+]([O-])[O-]
InChIInChI=1S/C6H10N2O2.NO3/c1-10-6(9)5-8-4-2-3-7;2-1(3)4/h8H,2,4-5H2,1H3;/q;-1/p+1
InChIKeyZQPDEDYNHGYXII-UHFFFAOYSA-O
XLogP-1.60
TPSA132.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate?
The IUPAC name of 2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate (CID 134897154) is 2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate.
What is the SMILES notation for 2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate?
The canonical SMILES for 2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate is COC(=O)C[NH2+]CCC#N.O=[N+]([O-])[O-].
What is the InChIKey of 2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate?
The InChIKey is ZQPDEDYNHGYXII-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N2O2.NO3/c1-10-6(9)5-8-4-2-3-7;2-1(3)4/h8H,2,4-5H2,1H3;/q;-1/p+1.
What are the key properties of 2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate?
2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate has a molecular weight of 205.17 g/mol, XLogP of -1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate is sourced from PubChem (CID 134897154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).