2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate

C8H14N2O6 — CID 166796453

IUPAC2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate
SMILESC/N=C/CC(=O)OCCOCCO[N+](=O)[O-]
InChIInChI=1S/C8H14N2O6/c1-9-3-2-8(11)15-6-4-14-5-7-16-10(12)13/h3H,2,4-7H2,1H3/b9-3+
InChIKeyJOJXNTOJQPFHEX-YCRREMRBSA-N
MW234.21 g/mol
LogP-0.15
Rot. Bonds9

About 2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate

2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate (PubChem CID 166796453) has the molecular formula C8H14N2O6 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate.

Molecular Properties

Compound Name2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate
PubChem CID166796453
Molecular FormulaC8H14N2O6
Molecular Weight234.21 g/mol
Exact Mass234.09
IUPAC Name2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate
SMILESC/N=C/CC(=O)OCCOCCO[N+](=O)[O-]
InChIInChI=1S/C8H14N2O6/c1-9-3-2-8(11)15-6-4-14-5-7-16-10(12)13/h3H,2,4-7H2,1H3/b9-3+
InChIKeyJOJXNTOJQPFHEX-YCRREMRBSA-N
XLogP-0.15
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate?
The IUPAC name of 2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate (CID 166796453) is 2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate.
What is the SMILES notation for 2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate?
The canonical SMILES for 2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate is C/N=C/CC(=O)OCCOCCO[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate?
The InChIKey is JOJXNTOJQPFHEX-YCRREMRBSA-N. The full InChI is InChI=1S/C8H14N2O6/c1-9-3-2-8(11)15-6-4-14-5-7-16-10(12)13/h3H,2,4-7H2,1H3/b9-3+.
What are the key properties of 2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate?
2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate has a molecular weight of 234.21 g/mol, XLogP of -0.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethoxy)ethyl 3-methyliminopropanoate is sourced from PubChem (CID 166796453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).