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

C11H11N3O2 — CID 116851248

IUPAC3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
SMILESN#CCC(N)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H11N3O2/c12-4-3-8(13)7-1-2-10-9(5-7)14-11(15)6-16-10/h1-2,5,8H,3,6,13H2,(H,14,15)
InChIKeyAZCULKARJVMARP-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.93
Rot. Bonds2

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

3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile (PubChem CID 116851248) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
PubChem CID116851248
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
SMILESN#CCC(N)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H11N3O2/c12-4-3-8(13)7-1-2-10-9(5-7)14-11(15)6-16-10/h1-2,5,8H,3,6,13H2,(H,14,15)
InChIKeyAZCULKARJVMARP-UHFFFAOYSA-N
XLogP0.93
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 43165330
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116851152
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one
CID 79660883
6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one
CID 65018254
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The IUPAC name of 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile (CID 116851248) is 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile.
What is the SMILES notation for 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The canonical SMILES for 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile is N#CCC(N)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The InChIKey is AZCULKARJVMARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-4-3-8(13)7-1-2-10-9(5-7)14-11(15)6-16-10/h1-2,5,8H,3,6,13H2,(H,14,15).
What are the key properties of 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile has a molecular weight of 217.23 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile is sourced from PubChem (CID 116851248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).