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

C11H12N2O — CID 84618680

IUPAC2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
SMILESCc1cccc2c1OCC(CC#N)N2
InChIInChI=1S/C11H12N2O/c1-8-3-2-4-10-11(8)14-7-9(13-10)5-6-12/h2-4,9,13H,5,7H2,1H3
InChIKeyDRJAKMNXQKVAHS-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.08
Rot. Bonds1

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

2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile (PubChem CID 84618680) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
PubChem CID84618680
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
SMILESCc1cccc2c1OCC(CC#N)N2
InChIInChI=1S/C11H12N2O/c1-8-3-2-4-10-11(8)14-7-9(13-10)5-6-12/h2-4,9,13H,5,7H2,1H3
InChIKeyDRJAKMNXQKVAHS-UHFFFAOYSA-N
XLogP2.08
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile?
The IUPAC name of 2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile (CID 84618680) is 2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile?
The canonical SMILES for 2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile is Cc1cccc2c1OCC(CC#N)N2.
What is the InChIKey of 2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile?
The InChIKey is DRJAKMNXQKVAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-8-3-2-4-10-11(8)14-7-9(13-10)5-6-12/h2-4,9,13H,5,7H2,1H3.
What are the key properties of 2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile?
2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile has a molecular weight of 188.23 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile is sourced from PubChem (CID 84618680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).