1-cyclohexyl-2-isocyanatobenzene

C13H15NO — CID 57474736

IUPAC1-cyclohexyl-2-isocyanatobenzene
SMILESO=C=Nc1ccccc1C1CCCCC1
InChIInChI=1S/C13H15NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2
InChIKeyWIVMAYNBFWLJGI-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.70
Rot. Bonds2

About 1-cyclohexyl-2-isocyanatobenzene

1-cyclohexyl-2-isocyanatobenzene (PubChem CID 57474736) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-cyclohexyl-2-isocyanatobenzene.

Molecular Properties

Compound Name1-cyclohexyl-2-isocyanatobenzene
PubChem CID57474736
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-cyclohexyl-2-isocyanatobenzene
SMILESO=C=Nc1ccccc1C1CCCCC1
InChIInChI=1S/C13H15NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2
InChIKeyWIVMAYNBFWLJGI-UHFFFAOYSA-N
XLogP3.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-isocyanatobenzene?
The IUPAC name of 1-cyclohexyl-2-isocyanatobenzene (CID 57474736) is 1-cyclohexyl-2-isocyanatobenzene.
What is the SMILES notation for 1-cyclohexyl-2-isocyanatobenzene?
The canonical SMILES for 1-cyclohexyl-2-isocyanatobenzene is O=C=Nc1ccccc1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-isocyanatobenzene?
The InChIKey is WIVMAYNBFWLJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2.
What are the key properties of 1-cyclohexyl-2-isocyanatobenzene?
1-cyclohexyl-2-isocyanatobenzene has a molecular weight of 201.27 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-isocyanatobenzene is sourced from PubChem (CID 57474736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).