methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate

C12H11NO3 — CID 43186500

IUPACmethyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO3/c1-8(12(15)16-2)11(14)10-5-3-9(7-13)4-6-10/h3-6,11,14H,1H2,2H3
InChIKeyOXUUXKRFIZARSK-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.32
Rot. Bonds3

About methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate

methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 43186500) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID43186500
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO3/c1-8(12(15)16-2)11(14)10-5-3-9(7-13)4-6-10/h3-6,11,14H,1H2,2H3
InChIKeyOXUUXKRFIZARSK-UHFFFAOYSA-N
XLogP1.32
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate (CID 43186500) is methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is OXUUXKRFIZARSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-8(12(15)16-2)11(14)10-5-3-9(7-13)4-6-10/h3-6,11,14H,1H2,2H3.
What are the key properties of methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate?
methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 217.22 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 43186500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).