2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine

C9H12N4O — CID 83484126

IUPAC2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine
SMILES[C-]#[N+]CCc1nc2n(n1)CCCCO2
InChIInChI=1S/C9H12N4O/c1-10-5-4-8-11-9-13(12-8)6-2-3-7-14-9/h2-7H2
InChIKeyQYLZRBKCODDRDM-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.91
Rot. Bonds2

About 2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine

2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine (PubChem CID 83484126) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine.

Molecular Properties

Compound Name2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine
PubChem CID83484126
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine
SMILES[C-]#[N+]CCc1nc2n(n1)CCCCO2
InChIInChI=1S/C9H12N4O/c1-10-5-4-8-11-9-13(12-8)6-2-3-7-14-9/h2-7H2
InChIKeyQYLZRBKCODDRDM-UHFFFAOYSA-N
XLogP0.91
TPSA44.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine?
The IUPAC name of 2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine (CID 83484126) is 2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine.
What is the SMILES notation for 2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine?
The canonical SMILES for 2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine is [C-]#[N+]CCc1nc2n(n1)CCCCO2.
What is the InChIKey of 2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine?
The InChIKey is QYLZRBKCODDRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-10-5-4-8-11-9-13(12-8)6-2-3-7-14-9/h2-7H2.
What are the key properties of 2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine?
2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine has a molecular weight of 192.22 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine is sourced from PubChem (CID 83484126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).