2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile

C11H13N3O — CID 84619999

IUPAC2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile
SMILESCN1c2cccc(N)c2OCC1CC#N
InChIInChI=1S/C11H13N3O/c1-14-8(5-6-12)7-15-11-9(13)3-2-4-10(11)14/h2-4,8H,5,7,13H2,1H3
InChIKeyGSXWLWYNPWUBHN-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.38
Rot. Bonds1

About 2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile

2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile (PubChem CID 84619999) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile
PubChem CID84619999
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile
SMILESCN1c2cccc(N)c2OCC1CC#N
InChIInChI=1S/C11H13N3O/c1-14-8(5-6-12)7-15-11-9(13)3-2-4-10(11)14/h2-4,8H,5,7,13H2,1H3
InChIKeyGSXWLWYNPWUBHN-UHFFFAOYSA-N
XLogP1.38
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile?
The IUPAC name of 2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile (CID 84619999) is 2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile?
The canonical SMILES for 2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile is CN1c2cccc(N)c2OCC1CC#N.
What is the InChIKey of 2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile?
The InChIKey is GSXWLWYNPWUBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-14-8(5-6-12)7-15-11-9(13)3-2-4-10(11)14/h2-4,8H,5,7,13H2,1H3.
What are the key properties of 2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile?
2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile has a molecular weight of 203.25 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile is sourced from PubChem (CID 84619999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).