1-(1-isocyanatocyclobutyl)-3-phenylbenzene

C17H15NO — CID 117376590

IUPAC1-(1-isocyanatocyclobutyl)-3-phenylbenzene
SMILESO=C=NC1(c2cccc(-c3ccccc3)c2)CCC1
InChIInChI=1S/C17H15NO/c19-13-18-17(10-5-11-17)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11H2
InChIKeyHRBULFOAULYHKO-UHFFFAOYSA-N
MW249.31 g/mol
LogP4.07
Rot. Bonds3

About 1-(1-isocyanatocyclobutyl)-3-phenylbenzene

1-(1-isocyanatocyclobutyl)-3-phenylbenzene (PubChem CID 117376590) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(1-isocyanatocyclobutyl)-3-phenylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclobutyl)-3-phenylbenzene
PubChem CID117376590
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name1-(1-isocyanatocyclobutyl)-3-phenylbenzene
SMILESO=C=NC1(c2cccc(-c3ccccc3)c2)CCC1
InChIInChI=1S/C17H15NO/c19-13-18-17(10-5-11-17)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11H2
InChIKeyHRBULFOAULYHKO-UHFFFAOYSA-N
XLogP4.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 54.07
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

1,3-Bis(1-isocyanato-1-methylethyl)benzene
CID 17719
1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
CID 604152
Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-
CID 17911
Isocyanic acid, trityl ester
CID 138336
(Isocyanatomethylene)dibenzene
CID 4250935
1-Ethyl-3-(isocyanatomethyl)benzene
CID 58391646
[Diisocyanato(phenyl)methyl]benzene
CID 82312
1-Chloro-1,1-diphenylmethyl isocyanate
CID 12724695
1-(Isopropenylphenyl)-1,1-dimethylmethyl isocyanate
CID 21868101
1-Methyl-1-phenyl-ethylisocyanate
CID 2769430
(1-Iodo-2-isocyanatopropan-2-yl)benzene
CID 13244959
1-(Isocyanatomethyl)naphthalene
CID 13257750

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclobutyl)-3-phenylbenzene?
The IUPAC name of 1-(1-isocyanatocyclobutyl)-3-phenylbenzene (CID 117376590) is 1-(1-isocyanatocyclobutyl)-3-phenylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclobutyl)-3-phenylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclobutyl)-3-phenylbenzene is O=C=NC1(c2cccc(-c3ccccc3)c2)CCC1.
What is the InChIKey of 1-(1-isocyanatocyclobutyl)-3-phenylbenzene?
The InChIKey is HRBULFOAULYHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c19-13-18-17(10-5-11-17)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11H2.
What are the key properties of 1-(1-isocyanatocyclobutyl)-3-phenylbenzene?
1-(1-isocyanatocyclobutyl)-3-phenylbenzene has a molecular weight of 249.31 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclobutyl)-3-phenylbenzene is sourced from PubChem (CID 117376590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).