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

C18H22ClNO2 — CID 140729087

IUPAC8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane
SMILES[C-]#[N+]C(CC)C1(c2ccc(Cl)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C18H22ClNO2/c1-3-16(20-2)17(14-4-6-15(19)7-5-14)8-10-18(11-9-17)21-12-13-22-18/h4-7,16H,3,8-13H2,1H3
InChIKeyHGVXLYWQYSYMBD-UHFFFAOYSA-N
MW319.83 g/mol
LogP4.59
Rot. Bonds3

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

8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 140729087) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane
PubChem CID140729087
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Name8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane
SMILES[C-]#[N+]C(CC)C1(c2ccc(Cl)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C18H22ClNO2/c1-3-16(20-2)17(14-4-6-15(19)7-5-14)8-10-18(11-9-17)21-12-13-22-18/h4-7,16H,3,8-13H2,1H3
InChIKeyHGVXLYWQYSYMBD-UHFFFAOYSA-N
XLogP4.59
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

8-(4-chlorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 12595631
1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine
CID 58954859
1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N,N-dimethylmethanamine
CID 69333688
8-(4-Chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 12230241
8-(4-chlorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine;hydrochloride
CID 12595632
6-(4-chlorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 18436279
1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine
CID 19823693
1,4-Dioxaspiro[4.5]decane-8-methanamine, 8-(3-chlorophenyl)
CID 24730063
[(4-Chlorophenyl)-(1,4-dioxa-spiro[4.5]dec-8-yl)-methyl]-dimethylamine
CID 66703534
1-(4-chlorophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methyl-N-(113C)methylmethanamine
CID 67400105
2-[8-(4-Chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetonitrile
CID 117940741
8-(Isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane
CID 123304836

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane (CID 140729087) is 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane is [C-]#[N+]C(CC)C1(c2ccc(Cl)cc2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is HGVXLYWQYSYMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-3-16(20-2)17(14-4-6-15(19)7-5-14)8-10-18(11-9-17)21-12-13-22-18/h4-7,16H,3,8-13H2,1H3.
What are the key properties of 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane?
8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 319.83 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 140729087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).