[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate

C14H12N2O4 — CID 15361604

IUPAC[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate
SMILESN#CCC(=O)OCc1ccc(COC(=O)CC#N)cc1
InChIInChI=1S/C14H12N2O4/c15-7-5-13(17)19-9-11-1-2-12(4-3-11)10-20-14(18)6-8-16/h1-4H,5-6,9-10H2
InChIKeyFZQCNNNVERBISS-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.60
Rot. Bonds6

About [4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate

[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate (PubChem CID 15361604) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is [4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate.

Molecular Properties

Compound Name[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate
PubChem CID15361604
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate
SMILESN#CCC(=O)OCc1ccc(COC(=O)CC#N)cc1
InChIInChI=1S/C14H12N2O4/c15-7-5-13(17)19-9-11-1-2-12(4-3-11)10-20-14(18)6-8-16/h1-4H,5-6,9-10H2
InChIKeyFZQCNNNVERBISS-UHFFFAOYSA-N
XLogP1.60
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-cyanoacetate
CID 560818
[4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate
CID 86235887
[4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate
CID 155656426
pyridin-2-ylmethyl 2-cyanoacetate
CID 135348662
benzyl 3-cyanopropanoate
CID 14568318
2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate
CID 69304261
benzyl (3S)-3-amino-4-cyanobutanoate
CID 57089489
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
benzyl 3-amino-3-cyanopropanoate
CID 77260012
[3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate
CID 87297743
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107

Frequently Asked Questions

What is the IUPAC name of [4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate?
The IUPAC name of [4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate (CID 15361604) is [4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate.
What is the SMILES notation for [4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate?
The canonical SMILES for [4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate is N#CCC(=O)OCc1ccc(COC(=O)CC#N)cc1.
What is the InChIKey of [4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate?
The InChIKey is FZQCNNNVERBISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c15-7-5-13(17)19-9-11-1-2-12(4-3-11)10-20-14(18)6-8-16/h1-4H,5-6,9-10H2.
What are the key properties of [4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate?
[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate has a molecular weight of 272.26 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate is sourced from PubChem (CID 15361604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).