5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole

C13H14N4O — CID 117357715

IUPAC5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole
SMILESCn1nnc2cc(C3(N=C=O)CCCC3)ccc21
InChIInChI=1S/C13H14N4O/c1-17-12-5-4-10(8-11(12)15-16-17)13(14-9-18)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyLGYWHWFETANBNC-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.07
Rot. Bonds2

About 5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole

5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole (PubChem CID 117357715) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole.

Molecular Properties

Compound Name5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole
PubChem CID117357715
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole
SMILESCn1nnc2cc(C3(N=C=O)CCCC3)ccc21
InChIInChI=1S/C13H14N4O/c1-17-12-5-4-10(8-11(12)15-16-17)13(14-9-18)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyLGYWHWFETANBNC-UHFFFAOYSA-N
XLogP2.07
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole?
The IUPAC name of 5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole (CID 117357715) is 5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole.
What is the SMILES notation for 5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole?
The canonical SMILES for 5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole is Cn1nnc2cc(C3(N=C=O)CCCC3)ccc21.
What is the InChIKey of 5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole?
The InChIKey is LGYWHWFETANBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-17-12-5-4-10(8-11(12)15-16-17)13(14-9-18)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole?
5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole has a molecular weight of 242.28 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole is sourced from PubChem (CID 117357715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).