1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene

C13H15NO2 — CID 117309286

IUPAC1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene
SMILESCCOc1ccc(C)cc1C1(N=C=O)CC1
InChIInChI=1S/C13H15NO2/c1-3-16-12-5-4-10(2)8-11(12)13(6-7-13)14-9-15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXSEBWCSUKQGSNG-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.72
Rot. Bonds4

About 1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene

1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene (PubChem CID 117309286) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene.

Molecular Properties

Compound Name1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene
PubChem CID117309286
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene
SMILESCCOc1ccc(C)cc1C1(N=C=O)CC1
InChIInChI=1S/C13H15NO2/c1-3-16-12-5-4-10(2)8-11(12)13(6-7-13)14-9-15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXSEBWCSUKQGSNG-UHFFFAOYSA-N
XLogP2.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.72
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'}

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Related Compounds

1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117422754
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde
CID 117290047
1-(2-ethoxy-5-methylphenyl)cyclobutan-1-amine
CID 117293964
4-(2,5-dimethylphenyl)-4-isocyanatooxane
CID 82082100
1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117370449
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
[1-(2-ethoxy-5-methylphenyl)cyclohexyl]methanamine
CID 117371857
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
2-(2-ethoxy-5-methylphenyl)-2-methylpyrrolidine
CID 117313031
2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 54401172
4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane
CID 82090489

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene?
The IUPAC name of 1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene (CID 117309286) is 1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene.
What is the SMILES notation for 1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene?
The canonical SMILES for 1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene is CCOc1ccc(C)cc1C1(N=C=O)CC1.
What is the InChIKey of 1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene?
The InChIKey is XSEBWCSUKQGSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-16-12-5-4-10(2)8-11(12)13(6-7-13)14-9-15/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene?
1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene has a molecular weight of 217.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene is sourced from PubChem (CID 117309286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).