1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile

C13H12N2O2 — CID 116990923

IUPAC1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(C2Oc3ccccc3NC2=O)CCC1
InChIInChI=1S/C13H12N2O2/c14-8-13(6-3-7-13)11-12(16)15-9-4-1-2-5-10(9)17-11/h1-2,4-5,11H,3,6-7H2,(H,15,16)
InChIKeyUTQVJACVWLBVLI-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.08
Rot. Bonds1

About 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile

1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile (PubChem CID 116990923) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile
PubChem CID116990923
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(C2Oc3ccccc3NC2=O)CCC1
InChIInChI=1S/C13H12N2O2/c14-8-13(6-3-7-13)11-12(16)15-9-4-1-2-5-10(9)17-11/h1-2,4-5,11H,3,6-7H2,(H,15,16)
InChIKeyUTQVJACVWLBVLI-UHFFFAOYSA-N
XLogP2.08
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile (CID 116990923) is 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile is N#CC1(C2Oc3ccccc3NC2=O)CCC1.
What is the InChIKey of 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile?
The InChIKey is UTQVJACVWLBVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-8-13(6-3-7-13)11-12(16)15-9-4-1-2-5-10(9)17-11/h1-2,4-5,11H,3,6-7H2,(H,15,16).
What are the key properties of 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile?
1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 116990923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).