3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile

C11H10N2O2 — CID 4524659

IUPAC3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile
SMILESN#CCCN1C(=O)COc2ccccc21
InChIInChI=1S/C11H10N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,7-8H2
InChIKeyCJQMJEYOWARPGD-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.33
Rot. Bonds2

About 3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile

3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile (PubChem CID 4524659) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile
PubChem CID4524659
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile
SMILESN#CCCN1C(=O)COc2ccccc21
InChIInChI=1S/C11H10N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,7-8H2
InChIKeyCJQMJEYOWARPGD-UHFFFAOYSA-N
XLogP1.33
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile (CID 4524659) is 3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile.
What is the SMILES notation for 3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The canonical SMILES for 3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile is N#CCCN1C(=O)COc2ccccc21.
What is the InChIKey of 3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The InChIKey is CJQMJEYOWARPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,7-8H2.
What are the key properties of 3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile has a molecular weight of 202.21 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile is sourced from PubChem (CID 4524659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).