benzyl 2-isocyanatoprop-2-enoate

C11H9NO3 — CID 14008166

IUPACbenzyl 2-isocyanatoprop-2-enoate
SMILESC=C(N=C=O)C(=O)OCc1ccccc1
InChIInChI=1S/C11H9NO3/c1-9(12-8-13)11(14)15-7-10-5-3-2-4-6-10/h2-6H,1,7H2
InChIKeyUSYXDZMAWRDBCV-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.58
Rot. Bonds4

About benzyl 2-isocyanatoprop-2-enoate

benzyl 2-isocyanatoprop-2-enoate (PubChem CID 14008166) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is benzyl 2-isocyanatoprop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-isocyanatoprop-2-enoate
PubChem CID14008166
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namebenzyl 2-isocyanatoprop-2-enoate
SMILESC=C(N=C=O)C(=O)OCc1ccccc1
InChIInChI=1S/C11H9NO3/c1-9(12-8-13)11(14)15-7-10-5-3-2-4-6-10/h2-6H,1,7H2
InChIKeyUSYXDZMAWRDBCV-UHFFFAOYSA-N
XLogP1.58
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.58
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 benzyl 2-isocyanatoprop-2-enoate?
The IUPAC name of benzyl 2-isocyanatoprop-2-enoate (CID 14008166) is benzyl 2-isocyanatoprop-2-enoate.
What is the SMILES notation for benzyl 2-isocyanatoprop-2-enoate?
The canonical SMILES for benzyl 2-isocyanatoprop-2-enoate is C=C(N=C=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-isocyanatoprop-2-enoate?
The InChIKey is USYXDZMAWRDBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-9(12-8-13)11(14)15-7-10-5-3-2-4-6-10/h2-6H,1,7H2.
What are the key properties of benzyl 2-isocyanatoprop-2-enoate?
benzyl 2-isocyanatoprop-2-enoate has a molecular weight of 203.20 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-isocyanatoprop-2-enoate is sourced from PubChem (CID 14008166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).