methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate

C13H13NO2 — CID 170500920

IUPACmethyl 4-[4-(cyanomethyl)phenyl]but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(CC#N)cc1
InChIInChI=1S/C13H13NO2/c1-16-13(15)4-2-3-11-5-7-12(8-6-11)9-10-14/h2-3,5-8H,4,9H2,1H3
InChIKeyBROIQPFALZNQMR-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.33
Rot. Bonds4

About methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate

methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate (PubChem CID 170500920) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 4-[4-(cyanomethyl)phenyl]but-3-enoate
PubChem CID170500920
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namemethyl 4-[4-(cyanomethyl)phenyl]but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(CC#N)cc1
InChIInChI=1S/C13H13NO2/c1-16-13(15)4-2-3-11-5-7-12(8-6-11)9-10-14/h2-3,5-8H,4,9H2,1H3
InChIKeyBROIQPFALZNQMR-UHFFFAOYSA-N
XLogP2.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate?
The IUPAC name of methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate (CID 170500920) is methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate.
What is the SMILES notation for methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate?
The canonical SMILES for methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate is COC(=O)CC=Cc1ccc(CC#N)cc1.
What is the InChIKey of methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate?
The InChIKey is BROIQPFALZNQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-16-13(15)4-2-3-11-5-7-12(8-6-11)9-10-14/h2-3,5-8H,4,9H2,1H3.
What are the key properties of methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate?
methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate has a molecular weight of 215.25 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate is sourced from PubChem (CID 170500920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).