benzyl 3-cyanopropanoate

C11H11NO2 — CID 14568318

IUPACbenzyl 3-cyanopropanoate
SMILESN#CCCC(=O)OCc1ccccc1
InChIInChI=1S/C11H11NO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7,9H2
InChIKeyIZGYLKWUGOOIEF-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.03
Rot. Bonds4

About benzyl 3-cyanopropanoate

benzyl 3-cyanopropanoate (PubChem CID 14568318) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is benzyl 3-cyanopropanoate.

Molecular Properties

Compound Namebenzyl 3-cyanopropanoate
PubChem CID14568318
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namebenzyl 3-cyanopropanoate
SMILESN#CCCC(=O)OCc1ccccc1
InChIInChI=1S/C11H11NO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7,9H2
InChIKeyIZGYLKWUGOOIEF-UHFFFAOYSA-N
XLogP2.03
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-cyanoacetate
CID 560818
(3-methylphenyl)methyl 3-cyanopropanoate
CID 94254861
dibenzyl 4-oxoheptanedioate
CID 14639376
azane;benzyl 3-phenylpropanoate
CID 175136325
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl (3S)-3-amino-4-cyanobutanoate
CID 57089489
benzyl 4-phenylbutanoate
CID 11961623
CID 173397882
CID 173397882
benzyl 3-amino-3-cyanopropanoate
CID 77260012
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
benzyl 5-hydroxypentanoate
CID 19788674

Frequently Asked Questions

What is the IUPAC name of benzyl 3-cyanopropanoate?
The IUPAC name of benzyl 3-cyanopropanoate (CID 14568318) is benzyl 3-cyanopropanoate.
What is the SMILES notation for benzyl 3-cyanopropanoate?
The canonical SMILES for benzyl 3-cyanopropanoate is N#CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-cyanopropanoate?
The InChIKey is IZGYLKWUGOOIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7,9H2.
What are the key properties of benzyl 3-cyanopropanoate?
benzyl 3-cyanopropanoate has a molecular weight of 189.21 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-cyanopropanoate is sourced from PubChem (CID 14568318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).