(1-isocyanatocyclopentyl)methylbenzene

C13H15NO — CID 105453635

IUPAC(1-isocyanatocyclopentyl)methylbenzene
SMILESO=C=NC1(Cc2ccccc2)CCCC1
InChIInChI=1S/C13H15NO/c15-11-14-13(8-4-5-9-13)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2
InChIKeyFJFFVMXQIQJQQN-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.88
Rot. Bonds3

About (1-isocyanatocyclopentyl)methylbenzene

(1-isocyanatocyclopentyl)methylbenzene (PubChem CID 105453635) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is (1-isocyanatocyclopentyl)methylbenzene.

Molecular Properties

Compound Name(1-isocyanatocyclopentyl)methylbenzene
PubChem CID105453635
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name(1-isocyanatocyclopentyl)methylbenzene
SMILESO=C=NC1(Cc2ccccc2)CCCC1
InChIInChI=1S/C13H15NO/c15-11-14-13(8-4-5-9-13)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2
InChIKeyFJFFVMXQIQJQQN-UHFFFAOYSA-N
XLogP2.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.88
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-isocyanatocyclopentyl)methylbenzene?
The IUPAC name of (1-isocyanatocyclopentyl)methylbenzene (CID 105453635) is (1-isocyanatocyclopentyl)methylbenzene.
What is the SMILES notation for (1-isocyanatocyclopentyl)methylbenzene?
The canonical SMILES for (1-isocyanatocyclopentyl)methylbenzene is O=C=NC1(Cc2ccccc2)CCCC1.
What is the InChIKey of (1-isocyanatocyclopentyl)methylbenzene?
The InChIKey is FJFFVMXQIQJQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c15-11-14-13(8-4-5-9-13)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2.
What are the key properties of (1-isocyanatocyclopentyl)methylbenzene?
(1-isocyanatocyclopentyl)methylbenzene has a molecular weight of 201.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isocyanatocyclopentyl)methylbenzene is sourced from PubChem (CID 105453635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).