3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile

C11H12N2O2 — CID 84620174

IUPAC3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
SMILESCN1c2cccc(C#N)c2OCC1CO
InChIInChI=1S/C11H12N2O2/c1-13-9(6-14)7-15-11-8(5-12)3-2-4-10(11)13/h2-4,9,14H,6-7H2,1H3
InChIKeyPWBXDVIBGFWMRS-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.75
Rot. Bonds1

About 3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile

3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile (PubChem CID 84620174) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
PubChem CID84620174
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
SMILESCN1c2cccc(C#N)c2OCC1CO
InChIInChI=1S/C11H12N2O2/c1-13-9(6-14)7-15-11-8(5-12)3-2-4-10(11)13/h2-4,9,14H,6-7H2,1H3
InChIKeyPWBXDVIBGFWMRS-UHFFFAOYSA-N
XLogP0.75
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
The IUPAC name of 3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile (CID 84620174) is 3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile.
What is the SMILES notation for 3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
The canonical SMILES for 3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile is CN1c2cccc(C#N)c2OCC1CO.
What is the InChIKey of 3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
The InChIKey is PWBXDVIBGFWMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-13-9(6-14)7-15-11-8(5-12)3-2-4-10(11)13/h2-4,9,14H,6-7H2,1H3.
What are the key properties of 3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile has a molecular weight of 204.23 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile is sourced from PubChem (CID 84620174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).