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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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).