(2-isocyanato-2-methylpropyl) prop-2-enoate

C8H11NO3 — CID 87301919

IUPAC(2-isocyanato-2-methylpropyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)N=C=O
InChIInChI=1S/C8H11NO3/c1-4-7(11)12-5-8(2,3)9-6-10/h4H,1,5H2,2-3H3
InChIKeyWKXPOJGFRGRHPX-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.83
Rot. Bonds4

About (2-isocyanato-2-methylpropyl) prop-2-enoate

(2-isocyanato-2-methylpropyl) prop-2-enoate (PubChem CID 87301919) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (2-isocyanato-2-methylpropyl) prop-2-enoate.

Molecular Properties

Compound Name(2-isocyanato-2-methylpropyl) prop-2-enoate
PubChem CID87301919
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(2-isocyanato-2-methylpropyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)N=C=O
InChIInChI=1S/C8H11NO3/c1-4-7(11)12-5-8(2,3)9-6-10/h4H,1,5H2,2-3H3
InChIKeyWKXPOJGFRGRHPX-UHFFFAOYSA-N
XLogP0.83
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.83
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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Related Compounds

(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
ethyl prop-2-enoate;methylimino(oxo)methane
CID 160786021
(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
CID 174578379
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
2,2-dimethylbutyl prop-2-enoate;methanediol
CID 143956030
2,2,2-tri(prop-2-enoyloxy)ethyl prop-2-enoate
CID 19981602
(2-amino-2-ethylbutyl) prop-2-enoate
CID 57112910
2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid
CID 158445873
(2-tert-butyl-2,4,4-trimethylpentyl) prop-2-enoate
CID 88560431
[3-ethyl-2-methyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 175965047
(2-dimethylsilyloxy-2-methylpropyl) prop-2-enoate
CID 123610897

Frequently Asked Questions

What is the IUPAC name of (2-isocyanato-2-methylpropyl) prop-2-enoate?
The IUPAC name of (2-isocyanato-2-methylpropyl) prop-2-enoate (CID 87301919) is (2-isocyanato-2-methylpropyl) prop-2-enoate.
What is the SMILES notation for (2-isocyanato-2-methylpropyl) prop-2-enoate?
The canonical SMILES for (2-isocyanato-2-methylpropyl) prop-2-enoate is C=CC(=O)OCC(C)(C)N=C=O.
What is the InChIKey of (2-isocyanato-2-methylpropyl) prop-2-enoate?
The InChIKey is WKXPOJGFRGRHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-4-7(11)12-5-8(2,3)9-6-10/h4H,1,5H2,2-3H3.
What are the key properties of (2-isocyanato-2-methylpropyl) prop-2-enoate?
(2-isocyanato-2-methylpropyl) prop-2-enoate has a molecular weight of 169.18 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isocyanato-2-methylpropyl) prop-2-enoate is sourced from PubChem (CID 87301919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).