1-cyclobutyl-4-isocyanatobenzene

C11H11NO — CID 83914665

IUPAC1-cyclobutyl-4-isocyanatobenzene
SMILESO=C=Nc1ccc(C2CCC2)cc1
InChIInChI=1S/C11H11NO/c13-8-12-11-6-4-10(5-7-11)9-2-1-3-9/h4-7,9H,1-3H2
InChIKeyYIGASISNIYCGLL-UHFFFAOYSA-N
MW173.22 g/mol
LogP2.92
Rot. Bonds2

About 1-cyclobutyl-4-isocyanatobenzene

1-cyclobutyl-4-isocyanatobenzene (PubChem CID 83914665) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is 1-cyclobutyl-4-isocyanatobenzene.

Molecular Properties

Compound Name1-cyclobutyl-4-isocyanatobenzene
PubChem CID83914665
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name1-cyclobutyl-4-isocyanatobenzene
SMILESO=C=Nc1ccc(C2CCC2)cc1
InChIInChI=1S/C11H11NO/c13-8-12-11-6-4-10(5-7-11)9-2-1-3-9/h4-7,9H,1-3H2
InChIKeyYIGASISNIYCGLL-UHFFFAOYSA-N
XLogP2.92
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 52.92
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

4-(4-isocyanatophenyl)thiane
CID 83917538
tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate
CID 163955453
1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane
CID 59696083
tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate
CID 87320464
1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene
CID 117391758
4-cyclooctylbenzaldehyde
CID 12923818
4-cycloheptylbenzaldehyde
CID 21484445
1-cyclobutyl-4-iodobenzene
CID 155973384
2-cyclohexyl-4-isocyanato-1-methoxybenzene
CID 83918542
5-cyclobutyl-2-cyclopropyl-3-isocyanatopyridine
CID 83917093
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene
CID 90912301

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-isocyanatobenzene?
The IUPAC name of 1-cyclobutyl-4-isocyanatobenzene (CID 83914665) is 1-cyclobutyl-4-isocyanatobenzene.
What is the SMILES notation for 1-cyclobutyl-4-isocyanatobenzene?
The canonical SMILES for 1-cyclobutyl-4-isocyanatobenzene is O=C=Nc1ccc(C2CCC2)cc1.
What is the InChIKey of 1-cyclobutyl-4-isocyanatobenzene?
The InChIKey is YIGASISNIYCGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c13-8-12-11-6-4-10(5-7-11)9-2-1-3-9/h4-7,9H,1-3H2.
What are the key properties of 1-cyclobutyl-4-isocyanatobenzene?
1-cyclobutyl-4-isocyanatobenzene has a molecular weight of 173.22 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-4-isocyanatobenzene is sourced from PubChem (CID 83914665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).