(3-ethenylphenyl)methyl 2-isocyanoacetate

C12H11NO2 — CID 164760854

IUPAC(3-ethenylphenyl)methyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OCc1cccc(C=C)c1
InChIInChI=1S/C12H11NO2/c1-3-10-5-4-6-11(7-10)9-15-12(14)8-13-2/h3-7H,1,8-9H2
InChIKeyHAZLUMNBIBFACX-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.29
Rot. Bonds4

About (3-ethenylphenyl)methyl 2-isocyanoacetate

(3-ethenylphenyl)methyl 2-isocyanoacetate (PubChem CID 164760854) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is (3-ethenylphenyl)methyl 2-isocyanoacetate.

Molecular Properties

Compound Name(3-ethenylphenyl)methyl 2-isocyanoacetate
PubChem CID164760854
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name(3-ethenylphenyl)methyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OCc1cccc(C=C)c1
InChIInChI=1S/C12H11NO2/c1-3-10-5-4-6-11(7-10)9-15-12(14)8-13-2/h3-7H,1,8-9H2
InChIKeyHAZLUMNBIBFACX-UHFFFAOYSA-N
XLogP2.29
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(3-ethenylphenyl)methyl butanoate
CID 89419306
O-[(3-ethenylphenyl)methyl]hydroxylamine
CID 100921787
(3-formylphenyl)methyl propanoate
CID 121217637
1-ethenyl-3-(phenylmethoxymethyl)benzene
CID 10443616
O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate
CID 176729408
2-[carboxymethyl-[(3-ethenylphenyl)methyl]amino]acetic acid
CID 11979845
1-ethenyl-3-(2,2,2-trifluoroethoxymethyl)benzene
CID 86122980
1-ethenyl-3-[2-[2-[(3-ethenylphenyl)methoxy]ethoxymethoxy]ethoxymethyl]benzene
CID 159641511
(4-ethenylphenyl)methyl 2-phenylacetate
CID 164760837
benzyl but-3-enoate
CID 11019385
(3-ethenylphenyl)methylphosphanium chloride
CID 159346927
(3-ethenylphenyl)methyl prop-2-enoate;[2-[1,1,1,3,3,3-hexafluoro-2-(2-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 159639442

Frequently Asked Questions

What is the IUPAC name of (3-ethenylphenyl)methyl 2-isocyanoacetate?
The IUPAC name of (3-ethenylphenyl)methyl 2-isocyanoacetate (CID 164760854) is (3-ethenylphenyl)methyl 2-isocyanoacetate.
What is the SMILES notation for (3-ethenylphenyl)methyl 2-isocyanoacetate?
The canonical SMILES for (3-ethenylphenyl)methyl 2-isocyanoacetate is [C-]#[N+]CC(=O)OCc1cccc(C=C)c1.
What is the InChIKey of (3-ethenylphenyl)methyl 2-isocyanoacetate?
The InChIKey is HAZLUMNBIBFACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-3-10-5-4-6-11(7-10)9-15-12(14)8-13-2/h3-7H,1,8-9H2.
What are the key properties of (3-ethenylphenyl)methyl 2-isocyanoacetate?
(3-ethenylphenyl)methyl 2-isocyanoacetate has a molecular weight of 201.22 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenylphenyl)methyl 2-isocyanoacetate is sourced from PubChem (CID 164760854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).