3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate

C13H13NO3 — CID 174656252

IUPAC3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate
SMILESCCOc1ccc(C=C(C)C(=O)N=C=O)cc1
InChIInChI=1S/C13H13NO3/c1-3-17-12-6-4-11(5-7-12)8-10(2)13(16)14-9-15/h4-8H,3H2,1-2H3
InChIKeyQRRPUAJUSRPTEK-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.35
Rot. Bonds4

About 3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate

3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate (PubChem CID 174656252) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate
PubChem CID174656252
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate
SMILESCCOc1ccc(C=C(C)C(=O)N=C=O)cc1
InChIInChI=1S/C13H13NO3/c1-3-17-12-6-4-11(5-7-12)8-10(2)13(16)14-9-15/h4-8H,3H2,1-2H3
InChIKeyQRRPUAJUSRPTEK-UHFFFAOYSA-N
XLogP2.35
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(4-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 54032507
3-(4-ethoxyphenyl)-2-fluoroprop-2-enoic acid
CID 79726253
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77075751
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
(E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid
CID 170872967
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
2-[(4-ethoxyphenyl)methylidene]butan-1-amine
CID 79322388
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(Z)-4-(4-ethoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103092965
3-(4-ethoxyphenyl)-N,N-diethylprop-2-enamide
CID 73010710

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate?
The IUPAC name of 3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate (CID 174656252) is 3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate is CCOc1ccc(C=C(C)C(=O)N=C=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate?
The InChIKey is QRRPUAJUSRPTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-17-12-6-4-11(5-7-12)8-10(2)13(16)14-9-15/h4-8H,3H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate?
3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate has a molecular weight of 231.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-methylprop-2-enoyl isocyanate is sourced from PubChem (CID 174656252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).