2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile

C19H20N2O — CID 82142922

IUPAC2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
SMILESCC(C)c1ccc2c(c1)N(CC#N)CC(c1ccccc1)O2
InChIInChI=1S/C19H20N2O/c1-14(2)16-8-9-18-17(12-16)21(11-10-20)13-19(22-18)15-6-4-3-5-7-15/h3-9,12,14,19H,11,13H2,1-2H3
InChIKeyGFBKQHTZHPHDLN-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.27
Rot. Bonds3

About 2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile

2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile (PubChem CID 82142922) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
PubChem CID82142922
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
SMILESCC(C)c1ccc2c(c1)N(CC#N)CC(c1ccccc1)O2
InChIInChI=1S/C19H20N2O/c1-14(2)16-8-9-18-17(12-16)21(11-10-20)13-19(22-18)15-6-4-3-5-7-15/h3-9,12,14,19H,11,13H2,1-2H3
InChIKeyGFBKQHTZHPHDLN-UHFFFAOYSA-N
XLogP4.27
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile?
The IUPAC name of 2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile (CID 82142922) is 2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile?
The canonical SMILES for 2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile is CC(C)c1ccc2c(c1)N(CC#N)CC(c1ccccc1)O2.
What is the InChIKey of 2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile?
The InChIKey is GFBKQHTZHPHDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-14(2)16-8-9-18-17(12-16)21(11-10-20)13-19(22-18)15-6-4-3-5-7-15/h3-9,12,14,19H,11,13H2,1-2H3.
What are the key properties of 2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile?
2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile has a molecular weight of 292.38 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile is sourced from PubChem (CID 82142922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).