3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane

C15H16ClNO3 — CID 117473984

IUPAC3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane
SMILESCC1(COc2ccc(C3(N=C=O)CC3)cc2Cl)COC1
InChIInChI=1S/C15H16ClNO3/c1-14(7-19-8-14)9-20-13-3-2-11(6-12(13)16)15(4-5-15)17-10-18/h2-3,6H,4-5,7-9H2,1H3
InChIKeyFCIYDRIGZYNOJK-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.08
Rot. Bonds5

About 3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane

3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane (PubChem CID 117473984) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane.

Molecular Properties

Compound Name3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane
PubChem CID117473984
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane
SMILESCC1(COc2ccc(C3(N=C=O)CC3)cc2Cl)COC1
InChIInChI=1S/C15H16ClNO3/c1-14(7-19-8-14)9-20-13-3-2-11(6-12(13)16)15(4-5-15)17-10-18/h2-3,6H,4-5,7-9H2,1H3
InChIKeyFCIYDRIGZYNOJK-UHFFFAOYSA-N
XLogP3.08
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane?
The IUPAC name of 3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane (CID 117473984) is 3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane.
What is the SMILES notation for 3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane?
The canonical SMILES for 3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane is CC1(COc2ccc(C3(N=C=O)CC3)cc2Cl)COC1.
What is the InChIKey of 3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane?
The InChIKey is FCIYDRIGZYNOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-14(7-19-8-14)9-20-13-3-2-11(6-12(13)16)15(4-5-15)17-10-18/h2-3,6H,4-5,7-9H2,1H3.
What are the key properties of 3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane?
3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane has a molecular weight of 293.75 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane is sourced from PubChem (CID 117473984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).