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

C11H11N3O2 — CID 116851152

IUPAC2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
SMILESN#CC(N)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H11N3O2/c12-5-8(13)3-7-1-2-10-9(4-7)14-11(15)6-16-10/h1-2,4,8H,3,6,13H2,(H,14,15)
InChIKeyDVLZDFKHXVQHIS-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.41
Rot. Bonds2

About 2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile

2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile (PubChem CID 116851152) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile.

Molecular Properties

Compound Name2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
PubChem CID116851152
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
SMILESN#CC(N)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H11N3O2/c12-5-8(13)3-7-1-2-10-9(4-7)14-11(15)6-16-10/h1-2,4,8H,3,6,13H2,(H,14,15)
InChIKeyDVLZDFKHXVQHIS-UHFFFAOYSA-N
XLogP0.41
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 ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 116924741
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116851248
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 115129595
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4H-1,4-benzoxazin-3-one;3-oxo-4H-1,4-benzoxazine-6-carbonitrile;hydrochloride
CID 157264408
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075780

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The IUPAC name of 2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile (CID 116851152) is 2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile.
What is the SMILES notation for 2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The canonical SMILES for 2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile is N#CC(N)Cc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The InChIKey is DVLZDFKHXVQHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-5-8(13)3-7-1-2-10-9(4-7)14-11(15)6-16-10/h1-2,4,8H,3,6,13H2,(H,14,15).
What are the key properties of 2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile has a molecular weight of 217.23 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile is sourced from PubChem (CID 116851152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).