3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile

C12H14N2O2 — CID 84622820

IUPAC3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
SMILESCN1c2cc(C#N)ccc2OCC1CCO
InChIInChI=1S/C12H14N2O2/c1-14-10(4-5-15)8-16-12-3-2-9(7-13)6-11(12)14/h2-3,6,10,15H,4-5,8H2,1H3
InChIKeyDHJIYSNNFDZFEY-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.14
Rot. Bonds2

About 3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile

3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile (PubChem CID 84622820) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
PubChem CID84622820
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
SMILESCN1c2cc(C#N)ccc2OCC1CCO
InChIInChI=1S/C12H14N2O2/c1-14-10(4-5-15)8-16-12-3-2-9(7-13)6-11(12)14/h2-3,6,10,15H,4-5,8H2,1H3
InChIKeyDHJIYSNNFDZFEY-UHFFFAOYSA-N
XLogP1.14
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 649409
4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
CID 43811105
3-(6-Methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanenitrile
CID 4524694
(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol
CID 44411564
(6-t-Butyl-3,4-dihydro-2h-benzo[b][1,4]oxazin-3-yl) methanol
CID 44411568
2H-1,4-Benzoxazin-3(4H)-one, 4-(2,3-dihydroxypropyl)-2,6-dimethyl-
CID 3040327
3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 3709087
US9908897, Example 5
CID 118960491
2-(6-methyl-2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
CID 24279047
6-ethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 28806805
2,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 52983692
(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanol
CID 75357445

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile?
The IUPAC name of 3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile (CID 84622820) is 3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile.
What is the SMILES notation for 3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile?
The canonical SMILES for 3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile is CN1c2cc(C#N)ccc2OCC1CCO.
What is the InChIKey of 3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile?
The InChIKey is DHJIYSNNFDZFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-14-10(4-5-15)8-16-12-3-2-9(7-13)6-11(12)14/h2-3,6,10,15H,4-5,8H2,1H3.
What are the key properties of 3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile?
3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile is sourced from PubChem (CID 84622820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).