1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene

C14H15NO2 — CID 117330574

IUPAC1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cccc(OC3CCC3)c2)CC1
InChIInChI=1S/C14H15NO2/c16-10-15-14(7-8-14)11-3-1-6-13(9-11)17-12-4-2-5-12/h1,3,6,9,12H,2,4-5,7-8H2
InChIKeyARZQLMUFAKNTJQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.94
Rot. Bonds4

About 1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene

1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene (PubChem CID 117330574) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene
PubChem CID117330574
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cccc(OC3CCC3)c2)CC1
InChIInChI=1S/C14H15NO2/c16-10-15-14(7-8-14)11-3-1-6-13(9-11)17-12-4-2-5-12/h1,3,6,9,12H,2,4-5,7-8H2
InChIKeyARZQLMUFAKNTJQ-UHFFFAOYSA-N
XLogP2.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.94
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

3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane
CID 117440685
3-[3-(1-isocyanatocyclopentyl)phenoxy]thiolane
CID 117467714
1-ethoxy-3-(1-isocyanatocyclopropyl)benzene
CID 105455219
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117435814
4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane
CID 117440692
2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene
CID 117396763
[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
CID 117426969
1-cyclobutyloxy-3-(isocyanatomethyl)benzene
CID 117291474
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane
CID 117360091

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene (CID 117330574) is 1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2cccc(OC3CCC3)c2)CC1.
What is the InChIKey of 1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene?
The InChIKey is ARZQLMUFAKNTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c16-10-15-14(7-8-14)11-3-1-6-13(9-11)17-12-4-2-5-12/h1,3,6,9,12H,2,4-5,7-8H2.
What are the key properties of 1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene?
1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene has a molecular weight of 229.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117330574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).