(1-ethoxy-1-isocyanatobut-3-enyl)benzene

C13H15NO2 — CID 19748767

IUPAC(1-ethoxy-1-isocyanatobut-3-enyl)benzene
SMILESC=CCC(N=C=O)(OCC)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-3-10-13(14-11-15,16-4-2)12-8-6-5-7-9-12/h3,5-9H,1,4,10H2,2H3
InChIKeyMORXSBQFUUZOSL-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.79
Rot. Bonds6

About (1-ethoxy-1-isocyanatobut-3-enyl)benzene

(1-ethoxy-1-isocyanatobut-3-enyl)benzene (PubChem CID 19748767) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (1-ethoxy-1-isocyanatobut-3-enyl)benzene.

Molecular Properties

Compound Name(1-ethoxy-1-isocyanatobut-3-enyl)benzene
PubChem CID19748767
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(1-ethoxy-1-isocyanatobut-3-enyl)benzene
SMILESC=CCC(N=C=O)(OCC)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-3-10-13(14-11-15,16-4-2)12-8-6-5-7-9-12/h3,5-9H,1,4,10H2,2H3
InChIKeyMORXSBQFUUZOSL-UHFFFAOYSA-N
XLogP2.79
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.79
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-isocyanatobut-3-enyl)benzene?
The IUPAC name of (1-ethoxy-1-isocyanatobut-3-enyl)benzene (CID 19748767) is (1-ethoxy-1-isocyanatobut-3-enyl)benzene.
What is the SMILES notation for (1-ethoxy-1-isocyanatobut-3-enyl)benzene?
The canonical SMILES for (1-ethoxy-1-isocyanatobut-3-enyl)benzene is C=CCC(N=C=O)(OCC)c1ccccc1.
What is the InChIKey of (1-ethoxy-1-isocyanatobut-3-enyl)benzene?
The InChIKey is MORXSBQFUUZOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-10-13(14-11-15,16-4-2)12-8-6-5-7-9-12/h3,5-9H,1,4,10H2,2H3.
What are the key properties of (1-ethoxy-1-isocyanatobut-3-enyl)benzene?
(1-ethoxy-1-isocyanatobut-3-enyl)benzene has a molecular weight of 217.27 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-isocyanatobut-3-enyl)benzene is sourced from PubChem (CID 19748767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).