benzyl 2-cyanoacetate

C10H9NO2 — CID 560818

IUPACbenzyl 2-cyanoacetate
SMILESN#CCC(=O)OCc1ccccc1
InChIInChI=1S/C10H9NO2/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5H,6,8H2
InChIKeyRCUIWQWWDLZNMS-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.64
Rot. Bonds3

About benzyl 2-cyanoacetate

benzyl 2-cyanoacetate (PubChem CID 560818) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is benzyl 2-cyanoacetate.

Molecular Properties

Compound Namebenzyl 2-cyanoacetate
PubChem CID560818
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namebenzyl 2-cyanoacetate
SMILESN#CCC(=O)OCc1ccccc1
InChIInChI=1S/C10H9NO2/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5H,6,8H2
InChIKeyRCUIWQWWDLZNMS-UHFFFAOYSA-N
XLogP1.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate
CID 15361604
benzyl 3-cyanopropanoate
CID 14568318
[4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate
CID 86235887
benzyl (3S)-3-amino-4-cyanobutanoate
CID 57089489
benzyl 3-amino-3-cyanopropanoate
CID 77260012
(2-phenylacetyl) 2-cyanoacetate
CID 162512622
benzyl 2-aminoacetate
CID 122130027
benzyl 2-aminoacetate;hydrochloride
CID 11701227
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-chloroacetate
CID 8786
CID 88730426
CID 88730426
benzyl but-3-enoate
CID 11019385

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyanoacetate?
The IUPAC name of benzyl 2-cyanoacetate (CID 560818) is benzyl 2-cyanoacetate.
What is the SMILES notation for benzyl 2-cyanoacetate?
The canonical SMILES for benzyl 2-cyanoacetate is N#CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-cyanoacetate?
The InChIKey is RCUIWQWWDLZNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5H,6,8H2.
What are the key properties of benzyl 2-cyanoacetate?
benzyl 2-cyanoacetate has a molecular weight of 175.19 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyanoacetate is sourced from PubChem (CID 560818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).