8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane

C15H16ClNO3 — CID 12595576

IUPAC8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane
SMILESO=C=NC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C15H16ClNO3/c16-13-3-1-2-12(10-13)14(17-11-18)4-6-15(7-5-14)19-8-9-20-15/h1-3,10H,4-9H2
InChIKeyPPFZVAQDLISFAR-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.19
Rot. Bonds2

About 8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane

8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane (PubChem CID 12595576) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane
PubChem CID12595576
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane
SMILESO=C=NC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C15H16ClNO3/c16-13-3-1-2-12(10-13)14(17-11-18)4-6-15(7-5-14)19-8-9-20-15/h1-3,10H,4-9H2
InChIKeyPPFZVAQDLISFAR-UHFFFAOYSA-N
XLogP3.19
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.19
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 8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane (CID 12595576) is 8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane is O=C=NC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane?
The InChIKey is PPFZVAQDLISFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c16-13-3-1-2-12(10-13)14(17-11-18)4-6-15(7-5-14)19-8-9-20-15/h1-3,10H,4-9H2.
What are the key properties of 8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane?
8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane has a molecular weight of 293.75 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 12595576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).