5-nitro-1-(oxan-2-yl)benzotriazole

C11H12N4O3 — CID 15147635

IUPAC5-nitro-1-(oxan-2-yl)benzotriazole
SMILESO=[N+]([O-])c1ccc2c(c1)nnn2C1CCCCO1
InChIInChI=1S/C11H12N4O3/c16-15(17)8-4-5-10-9(7-8)12-13-14(10)11-3-1-2-6-18-11/h4-5,7,11H,1-3,6H2
InChIKeyUICAMSIGOJYHAI-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.04
Rot. Bonds2

About 5-nitro-1-(oxan-2-yl)benzotriazole

5-nitro-1-(oxan-2-yl)benzotriazole (PubChem CID 15147635) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-nitro-1-(oxan-2-yl)benzotriazole.

Molecular Properties

Compound Name5-nitro-1-(oxan-2-yl)benzotriazole
PubChem CID15147635
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name5-nitro-1-(oxan-2-yl)benzotriazole
SMILESO=[N+]([O-])c1ccc2c(c1)nnn2C1CCCCO1
InChIInChI=1S/C11H12N4O3/c16-15(17)8-4-5-10-9(7-8)12-13-14(10)11-3-1-2-6-18-11/h4-5,7,11H,1-3,6H2
InChIKeyUICAMSIGOJYHAI-UHFFFAOYSA-N
XLogP2.04
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-(oxan-2-yl)benzotriazole?
The IUPAC name of 5-nitro-1-(oxan-2-yl)benzotriazole (CID 15147635) is 5-nitro-1-(oxan-2-yl)benzotriazole.
What is the SMILES notation for 5-nitro-1-(oxan-2-yl)benzotriazole?
The canonical SMILES for 5-nitro-1-(oxan-2-yl)benzotriazole is O=[N+]([O-])c1ccc2c(c1)nnn2C1CCCCO1.
What is the InChIKey of 5-nitro-1-(oxan-2-yl)benzotriazole?
The InChIKey is UICAMSIGOJYHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c16-15(17)8-4-5-10-9(7-8)12-13-14(10)11-3-1-2-6-18-11/h4-5,7,11H,1-3,6H2.
What are the key properties of 5-nitro-1-(oxan-2-yl)benzotriazole?
5-nitro-1-(oxan-2-yl)benzotriazole has a molecular weight of 248.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(oxan-2-yl)benzotriazole is sourced from PubChem (CID 15147635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).