cyclobutane;6-nitro-2,1-benzoxazole

C11H12N2O3 — CID 70414206

IUPACcyclobutane;6-nitro-2,1-benzoxazole
SMILESC1CCC1.O=[N+]([O-])c1ccc2conc2c1
InChIInChI=1S/C7H4N2O3.C4H8/c10-9(11)6-2-1-5-4-12-8-7(5)3-6;1-2-4-3-1/h1-4H;1-4H2
InChIKeyOVYKRCJXJIGKQP-UHFFFAOYSA-N
MW220.23 g/mol
LogP3.30
Rot. Bonds1

About cyclobutane;6-nitro-2,1-benzoxazole

cyclobutane;6-nitro-2,1-benzoxazole (PubChem CID 70414206) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is cyclobutane;6-nitro-2,1-benzoxazole.

Molecular Properties

Compound Namecyclobutane;6-nitro-2,1-benzoxazole
PubChem CID70414206
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namecyclobutane;6-nitro-2,1-benzoxazole
SMILESC1CCC1.O=[N+]([O-])c1ccc2conc2c1
InChIInChI=1S/C7H4N2O3.C4H8/c10-9(11)6-2-1-5-4-12-8-7(5)3-6;1-2-4-3-1/h1-4H;1-4H2
InChIKeyOVYKRCJXJIGKQP-UHFFFAOYSA-N
XLogP3.30
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cyclobutane;6-nitro-2,1-benzoxazole?
The IUPAC name of cyclobutane;6-nitro-2,1-benzoxazole (CID 70414206) is cyclobutane;6-nitro-2,1-benzoxazole.
What is the SMILES notation for cyclobutane;6-nitro-2,1-benzoxazole?
The canonical SMILES for cyclobutane;6-nitro-2,1-benzoxazole is C1CCC1.O=[N+]([O-])c1ccc2conc2c1.
What is the InChIKey of cyclobutane;6-nitro-2,1-benzoxazole?
The InChIKey is OVYKRCJXJIGKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O3.C4H8/c10-9(11)6-2-1-5-4-12-8-7(5)3-6;1-2-4-3-1/h1-4H;1-4H2.
What are the key properties of cyclobutane;6-nitro-2,1-benzoxazole?
cyclobutane;6-nitro-2,1-benzoxazole has a molecular weight of 220.23 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;6-nitro-2,1-benzoxazole is sourced from PubChem (CID 70414206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).