1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene

C17H21NO — CID 117391758

IUPAC1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccc(C3CCCCC3)cc2)CCC1
InChIInChI=1S/C17H21NO/c19-13-18-17(11-4-12-17)16-9-7-15(8-10-16)14-5-2-1-3-6-14/h7-10,14H,1-6,11-12H2
InChIKeyLQTDFWOMFQPZHZ-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.45
Rot. Bonds3

About 1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene

1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene (PubChem CID 117391758) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene
PubChem CID117391758
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccc(C3CCCCC3)cc2)CCC1
InChIInChI=1S/C17H21NO/c19-13-18-17(11-4-12-17)16-9-7-15(8-10-16)14-5-2-1-3-6-14/h7-10,14H,1-6,11-12H2
InChIKeyLQTDFWOMFQPZHZ-UHFFFAOYSA-N
XLogP4.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.45
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-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117479141
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane
CID 117458040
1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene
CID 117455796
[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
CID 117426969
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117453958
4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117459837
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
CID 117391765
1-cyclobutyl-4-isocyanatobenzene
CID 83914665
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene
CID 117474103

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene (CID 117391758) is 1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2ccc(C3CCCCC3)cc2)CCC1.
What is the InChIKey of 1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene?
The InChIKey is LQTDFWOMFQPZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c19-13-18-17(11-4-12-17)16-9-7-15(8-10-16)14-5-2-1-3-6-14/h7-10,14H,1-6,11-12H2.
What are the key properties of 1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene?
1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene has a molecular weight of 255.36 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117391758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).