2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate

C9H10N2O5 — CID 174353927

IUPAC2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate
SMILESN#CCC(=O)OCCOCOC(=O)CC#N
InChIInChI=1S/C9H10N2O5/c10-3-1-8(12)15-6-5-14-7-16-9(13)2-4-11/h1-2,5-7H2
InChIKeyKQMLBBASLPJLDV-UHFFFAOYSA-N
MW226.19 g/mol
LogP-0.13
Rot. Bonds7

About 2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate

2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate (PubChem CID 174353927) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate.

Molecular Properties

Compound Name2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate
PubChem CID174353927
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate
SMILESN#CCC(=O)OCCOCOC(=O)CC#N
InChIInChI=1S/C9H10N2O5/c10-3-1-8(12)15-6-5-14-7-16-9(13)2-4-11/h1-2,5-7H2
InChIKeyKQMLBBASLPJLDV-UHFFFAOYSA-N
XLogP-0.13
TPSA109.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-prop-2-enoyloxyethoxy)ethyl 2-cyanoacetate
CID 156542048
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
pent-4-enyl 2-cyanoacetate
CID 12029471
2-(methoxymethoxy)ethyl 3-(cyanomethylamino)propanoate
CID 150004969
ethyl 4-(2-cyanoacetyl)oxybutanoate
CID 87389703
3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate
CID 123682968
ethyl 2-cyanoacetate;propanedinitrile
CID 175044548
2,2-dimethylpropyl 2-cyanoacetate
CID 19389183
2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate
CID 143828560
[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate
CID 15361604
(carbamoylamino) 2-cyanoacetate
CID 57275563
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate
CID 139684827

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate?
The IUPAC name of 2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate (CID 174353927) is 2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate.
What is the SMILES notation for 2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate?
The canonical SMILES for 2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate is N#CCC(=O)OCCOCOC(=O)CC#N.
What is the InChIKey of 2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate?
The InChIKey is KQMLBBASLPJLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c10-3-1-8(12)15-6-5-14-7-16-9(13)2-4-11/h1-2,5-7H2.
What are the key properties of 2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate?
2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate has a molecular weight of 226.19 g/mol, XLogP of -0.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate is sourced from PubChem (CID 174353927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).