3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane

C15H17NO4 — CID 117440099

IUPAC3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane
SMILESCOc1cccc(C2(N=C=O)CC2)c1OC1CCOC1
InChIInChI=1S/C15H17NO4/c1-18-13-4-2-3-12(15(6-7-15)16-10-17)14(13)20-11-5-8-19-9-11/h2-4,11H,5-9H2,1H3
InChIKeyYZYLGWHBXMUNDI-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.19
Rot. Bonds5

About 3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane

3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane (PubChem CID 117440099) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane.

Molecular Properties

Compound Name3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane
PubChem CID117440099
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane
SMILESCOc1cccc(C2(N=C=O)CC2)c1OC1CCOC1
InChIInChI=1S/C15H17NO4/c1-18-13-4-2-3-12(15(6-7-15)16-10-17)14(13)20-11-5-8-19-9-11/h2-4,11H,5-9H2,1H3
InChIKeyYZYLGWHBXMUNDI-UHFFFAOYSA-N
XLogP2.19
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane
CID 117490753
1-[3-methoxy-2-(oxan-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117472035
[1-[3-methoxy-2-(oxan-3-yloxy)phenyl]cyclopropyl]methanamine
CID 117444480
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
[3-methoxy-2-(oxolan-3-yloxy)phenyl]methanol
CID 63558981
1-[3-methoxy-2-(oxolan-3-yloxy)phenyl]ethanol
CID 117349251
(3S)-3-(2-methoxyphenoxy)oxolane
CID 141103497
4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane
CID 117435813
5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
CID 117492686
1-[3-methoxy-2-(oxetan-3-yloxy)phenyl]cyclopentan-1-amine
CID 117412880
1-[3-methoxy-2-(oxetan-3-yloxy)phenyl]cyclohexan-1-amine
CID 117444635
5-chloro-2-cyclopropyloxy-1-(1-isocyanatocyclopentyl)-3-methoxybenzene
CID 117492677

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane?
The IUPAC name of 3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane (CID 117440099) is 3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane.
What is the SMILES notation for 3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane?
The canonical SMILES for 3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane is COc1cccc(C2(N=C=O)CC2)c1OC1CCOC1.
What is the InChIKey of 3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane?
The InChIKey is YZYLGWHBXMUNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-18-13-4-2-3-12(15(6-7-15)16-10-17)14(13)20-11-5-8-19-9-11/h2-4,11H,5-9H2,1H3.
What are the key properties of 3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane?
3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane has a molecular weight of 275.30 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane is sourced from PubChem (CID 117440099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).