[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane

C18H23NO — CID 117426969

IUPAC[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
SMILESO=C=NC1(c2cccc(C3CCCCCC3)c2)CCC1
InChIInChI=1S/C18H23NO/c20-14-19-18(11-6-12-18)17-10-5-9-16(13-17)15-7-3-1-2-4-8-15/h5,9-10,13,15H,1-4,6-8,11-12H2
InChIKeyZTTAXXBUCFGFSS-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.84
Rot. Bonds3

About [3-(1-isocyanatocyclobutyl)phenyl]cycloheptane

[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane (PubChem CID 117426969) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is [3-(1-isocyanatocyclobutyl)phenyl]cycloheptane.

Molecular Properties

Compound Name[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
PubChem CID117426969
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
SMILESO=C=NC1(c2cccc(C3CCCCCC3)c2)CCC1
InChIInChI=1S/C18H23NO/c20-14-19-18(11-6-12-18)17-10-5-9-16(13-17)15-7-3-1-2-4-8-15/h5,9-10,13,15H,1-4,6-8,11-12H2
InChIKeyZTTAXXBUCFGFSS-UHFFFAOYSA-N
XLogP4.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-(1-isocyanatocyclopentyl)phenyl]oxetane
CID 117360091
1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene
CID 117391758
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
1-(3-cycloheptylphenyl)cyclopentan-1-amine
CID 117397299
1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
CID 117391765
1-(3-cyclopentylphenyl)cyclobutane-1-carboxylic acid
CID 117362913
1-(3-cycloheptylphenyl)cyclopropane-1-carboxylic acid
CID 117399711
1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene
CID 117330574
1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
CID 117312330

Frequently Asked Questions

What is the IUPAC name of [3-(1-isocyanatocyclobutyl)phenyl]cycloheptane?
The IUPAC name of [3-(1-isocyanatocyclobutyl)phenyl]cycloheptane (CID 117426969) is [3-(1-isocyanatocyclobutyl)phenyl]cycloheptane.
What is the SMILES notation for [3-(1-isocyanatocyclobutyl)phenyl]cycloheptane?
The canonical SMILES for [3-(1-isocyanatocyclobutyl)phenyl]cycloheptane is O=C=NC1(c2cccc(C3CCCCCC3)c2)CCC1.
What is the InChIKey of [3-(1-isocyanatocyclobutyl)phenyl]cycloheptane?
The InChIKey is ZTTAXXBUCFGFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c20-14-19-18(11-6-12-18)17-10-5-9-16(13-17)15-7-3-1-2-4-8-15/h5,9-10,13,15H,1-4,6-8,11-12H2.
What are the key properties of [3-(1-isocyanatocyclobutyl)phenyl]cycloheptane?
[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane has a molecular weight of 269.39 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-isocyanatocyclobutyl)phenyl]cycloheptane is sourced from PubChem (CID 117426969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).