3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile

C11H9ClN2O2 — CID 3327922

IUPAC3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
SMILESN#CCCN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C11H9ClN2O2/c12-8-2-3-10-9(6-8)14(5-1-4-13)11(15)7-16-10/h2-3,6H,1,5,7H2
InChIKeyWLSJNBIUCRGWQJ-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.98
Rot. Bonds2

About 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile

3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile (PubChem CID 3327922) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
PubChem CID3327922
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
SMILESN#CCCN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C11H9ClN2O2/c12-8-2-3-10-9(6-8)14(5-1-4-13)11(15)7-16-10/h2-3,6H,1,5,7H2
InChIKeyWLSJNBIUCRGWQJ-UHFFFAOYSA-N
XLogP1.98
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The IUPAC name of 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile (CID 3327922) is 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile.
What is the SMILES notation for 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The canonical SMILES for 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile is N#CCCN1C(=O)COc2ccc(Cl)cc21.
What is the InChIKey of 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The InChIKey is WLSJNBIUCRGWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-8-2-3-10-9(6-8)14(5-1-4-13)11(15)7-16-10/h2-3,6H,1,5,7H2.
What are the key properties of 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile has a molecular weight of 236.66 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile is sourced from PubChem (CID 3327922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).