2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol

C15H19NO3 — CID 117407445

IUPAC2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol
SMILESCC(C)Oc1cccc(O)c1C1(N=C=O)CCCC1
InChIInChI=1S/C15H19NO3/c1-11(2)19-13-7-5-6-12(18)14(13)15(16-10-17)8-3-4-9-15/h5-7,11,18H,3-4,8-9H2,1-2H3
InChIKeyGPQWKUJAXNEOAX-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.28
Rot. Bonds4

About 2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol

2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol (PubChem CID 117407445) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol.

Molecular Properties

Compound Name2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol
PubChem CID117407445
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol
SMILESCC(C)Oc1cccc(O)c1C1(N=C=O)CCCC1
InChIInChI=1S/C15H19NO3/c1-11(2)19-13-7-5-6-12(18)14(13)15(16-10-17)8-3-4-9-15/h5-7,11,18H,3-4,8-9H2,1-2H3
InChIKeyGPQWKUJAXNEOAX-UHFFFAOYSA-N
XLogP3.28
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol?
The IUPAC name of 2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol (CID 117407445) is 2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol.
What is the SMILES notation for 2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol?
The canonical SMILES for 2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol is CC(C)Oc1cccc(O)c1C1(N=C=O)CCCC1.
What is the InChIKey of 2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol?
The InChIKey is GPQWKUJAXNEOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(2)19-13-7-5-6-12(18)14(13)15(16-10-17)8-3-4-9-15/h5-7,11,18H,3-4,8-9H2,1-2H3.
What are the key properties of 2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol?
2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol has a molecular weight of 261.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol is sourced from PubChem (CID 117407445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).