[2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

C15H13NO5 — CID 150639806

IUPAC[2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(OC(=O)C(=C)C)c1N=C=O
InChIInChI=1S/C15H13NO5/c1-9(2)14(18)20-11-6-5-7-12(13(11)16-8-17)21-15(19)10(3)4/h5-7H,1,3H2,2,4H3
InChIKeyIZQXQGPSBQGISD-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.62
Rot. Bonds5

About [2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

[2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (PubChem CID 150639806) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is [2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
PubChem CID150639806
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name[2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(OC(=O)C(=C)C)c1N=C=O
InChIInChI=1S/C15H13NO5/c1-9(2)14(18)20-11-6-5-7-12(13(11)16-8-17)21-15(19)10(3)4/h5-7H,1,3H2,2,4H3
InChIKeyIZQXQGPSBQGISD-UHFFFAOYSA-N
XLogP2.62
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate
CID 15109973
(3-hydroxy-2-iodophenyl) 2-methylprop-2-enoate
CID 162497593
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
(2-ethenylphenyl) 2-methylprop-2-enoate
CID 19607397
2-amino-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 23083813
(2-carbonochloridoylphenyl) 2-methylprop-2-enoate
CID 100943837
[2-(2-methylprop-2-enoyloxy)-3-phenyldiazenylphenyl] 2-methylprop-2-enoate
CID 172876417
(6,7-diaminonaphthalen-1-yl) 2-methylprop-2-enoate
CID 141212738
(3-phenyl-2-sulfanylphenyl) 2-methylprop-2-enoate
CID 139613270
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190

Frequently Asked Questions

What is the IUPAC name of [2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (CID 150639806) is [2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(OC(=O)C(=C)C)c1N=C=O.
What is the InChIKey of [2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The InChIKey is IZQXQGPSBQGISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-9(2)14(18)20-11-6-5-7-12(13(11)16-8-17)21-15(19)10(3)4/h5-7H,1,3H2,2,4H3.
What are the key properties of [2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
[2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate has a molecular weight of 287.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 150639806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).