(3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate

C12H11NO3 — CID 15109973

IUPAC(3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(N=C=O)c1C
InChIInChI=1S/C12H11NO3/c1-8(2)12(15)16-11-6-4-5-10(9(11)3)13-7-14/h4-6H,1H2,2-3H3
InChIKeyHIJCHZVJVFDCQM-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.44
Rot. Bonds3

About (3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate

(3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate (PubChem CID 15109973) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate
PubChem CID15109973
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(N=C=O)c1C
InChIInChI=1S/C12H11NO3/c1-8(2)12(15)16-11-6-4-5-10(9(11)3)13-7-14/h4-6H,1H2,2-3H3
InChIKeyHIJCHZVJVFDCQM-UHFFFAOYSA-N
XLogP2.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.44
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-isocyanato-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 150639806
3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate
CID 102438467
1,3-diisocyanato-2-prop-1-en-2-ylbenzene
CID 175136640
[2-(2-methylprop-2-enoyloxy)-3-phenyldiazenylphenyl] 2-methylprop-2-enoate
CID 172876417
(3-hydroxy-2-iodophenyl) 2-methylprop-2-enoate
CID 162497593
[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
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-chloro-1-isocyanato-3-methoxybenzene
CID 21184848
(2-carbonochloridoylphenyl) 2-methylprop-2-enoate
CID 100943837

Frequently Asked Questions

What is the IUPAC name of (3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate?
The IUPAC name of (3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate (CID 15109973) is (3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate?
The canonical SMILES for (3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(N=C=O)c1C.
What is the InChIKey of (3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate?
The InChIKey is HIJCHZVJVFDCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-8(2)12(15)16-11-6-4-5-10(9(11)3)13-7-14/h4-6H,1H2,2-3H3.
What are the key properties of (3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate?
(3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate has a molecular weight of 217.22 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 15109973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).