methyl 2-(4-isocyanatophenyl)prop-2-enoate

C11H9NO3 — CID 20727525

IUPACmethyl 2-(4-isocyanatophenyl)prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc(N=C=O)cc1
InChIInChI=1S/C11H9NO3/c1-8(11(14)15-2)9-3-5-10(6-4-9)12-7-13/h3-6H,1H2,2H3
InChIKeyOFKDECRWURNXSV-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.84
Rot. Bonds3

About methyl 2-(4-isocyanatophenyl)prop-2-enoate

methyl 2-(4-isocyanatophenyl)prop-2-enoate (PubChem CID 20727525) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 2-(4-isocyanatophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(4-isocyanatophenyl)prop-2-enoate
PubChem CID20727525
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl 2-(4-isocyanatophenyl)prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc(N=C=O)cc1
InChIInChI=1S/C11H9NO3/c1-8(11(14)15-2)9-3-5-10(6-4-9)12-7-13/h3-6H,1H2,2H3
InChIKeyOFKDECRWURNXSV-UHFFFAOYSA-N
XLogP1.84
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-isocyanatophenyl)prop-2-enoate?
The IUPAC name of methyl 2-(4-isocyanatophenyl)prop-2-enoate (CID 20727525) is methyl 2-(4-isocyanatophenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(4-isocyanatophenyl)prop-2-enoate?
The canonical SMILES for methyl 2-(4-isocyanatophenyl)prop-2-enoate is C=C(C(=O)OC)c1ccc(N=C=O)cc1.
What is the InChIKey of methyl 2-(4-isocyanatophenyl)prop-2-enoate?
The InChIKey is OFKDECRWURNXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-8(11(14)15-2)9-3-5-10(6-4-9)12-7-13/h3-6H,1H2,2H3.
What are the key properties of methyl 2-(4-isocyanatophenyl)prop-2-enoate?
methyl 2-(4-isocyanatophenyl)prop-2-enoate has a molecular weight of 203.20 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-isocyanatophenyl)prop-2-enoate is sourced from PubChem (CID 20727525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).