5-(1-isocyanatocyclobutyl)-2H-benzotriazole

C11H10N4O — CID 117305322

IUPAC5-(1-isocyanatocyclobutyl)-2H-benzotriazole
SMILESO=C=NC1(c2ccc3n[nH]nc3c2)CCC1
InChIInChI=1S/C11H10N4O/c16-7-12-11(4-1-5-11)8-2-3-9-10(6-8)14-15-13-9/h2-3,6H,1,4-5H2,(H,13,14,15)
InChIKeyQEBIMXVLNNBFOV-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.67
Rot. Bonds2

About 5-(1-isocyanatocyclobutyl)-2H-benzotriazole

5-(1-isocyanatocyclobutyl)-2H-benzotriazole (PubChem CID 117305322) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 5-(1-isocyanatocyclobutyl)-2H-benzotriazole.

Molecular Properties

Compound Name5-(1-isocyanatocyclobutyl)-2H-benzotriazole
PubChem CID117305322
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name5-(1-isocyanatocyclobutyl)-2H-benzotriazole
SMILESO=C=NC1(c2ccc3n[nH]nc3c2)CCC1
InChIInChI=1S/C11H10N4O/c16-7-12-11(4-1-5-11)8-2-3-9-10(6-8)14-15-13-9/h2-3,6H,1,4-5H2,(H,13,14,15)
InChIKeyQEBIMXVLNNBFOV-UHFFFAOYSA-N
XLogP1.67
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-isocyanatocyclobutyl)-2H-benzotriazole?
The IUPAC name of 5-(1-isocyanatocyclobutyl)-2H-benzotriazole (CID 117305322) is 5-(1-isocyanatocyclobutyl)-2H-benzotriazole.
What is the SMILES notation for 5-(1-isocyanatocyclobutyl)-2H-benzotriazole?
The canonical SMILES for 5-(1-isocyanatocyclobutyl)-2H-benzotriazole is O=C=NC1(c2ccc3n[nH]nc3c2)CCC1.
What is the InChIKey of 5-(1-isocyanatocyclobutyl)-2H-benzotriazole?
The InChIKey is QEBIMXVLNNBFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c16-7-12-11(4-1-5-11)8-2-3-9-10(6-8)14-15-13-9/h2-3,6H,1,4-5H2,(H,13,14,15).
What are the key properties of 5-(1-isocyanatocyclobutyl)-2H-benzotriazole?
5-(1-isocyanatocyclobutyl)-2H-benzotriazole has a molecular weight of 214.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclobutyl)-2H-benzotriazole is sourced from PubChem (CID 117305322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).