3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile

C13H16N2O — CID 84622350

IUPAC3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile
SMILESCc1cccc2c1OCC(CCC#N)N2C
InChIInChI=1S/C13H16N2O/c1-10-5-3-7-12-13(10)16-9-11(15(12)2)6-4-8-14/h3,5,7,11H,4,6,9H2,1-2H3
InChIKeyLLCSXFVTMIXIGD-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.50
Rot. Bonds2

About 3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile

3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile (PubChem CID 84622350) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile
PubChem CID84622350
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile
SMILESCc1cccc2c1OCC(CCC#N)N2C
InChIInChI=1S/C13H16N2O/c1-10-5-3-7-12-13(10)16-9-11(15(12)2)6-4-8-14/h3,5,7,11H,4,6,9H2,1-2H3
InChIKeyLLCSXFVTMIXIGD-UHFFFAOYSA-N
XLogP2.50
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)ethanamine
CID 84620761
2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile
CID 84619999
4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
CID 84626628
3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
CID 84620174
4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
CID 84631965
3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 84628804
methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 84633746
8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
CID 84619055
2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
CID 84618680
3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82230329
methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 84628331
3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile
CID 84632601

Frequently Asked Questions

What is the IUPAC name of 3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile?
The IUPAC name of 3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile (CID 84622350) is 3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile.
What is the SMILES notation for 3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile?
The canonical SMILES for 3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile is Cc1cccc2c1OCC(CCC#N)N2C.
What is the InChIKey of 3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile?
The InChIKey is LLCSXFVTMIXIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-5-3-7-12-13(10)16-9-11(15(12)2)6-4-8-14/h3,5,7,11H,4,6,9H2,1-2H3.
What are the key properties of 3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile?
3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile has a molecular weight of 216.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile is sourced from PubChem (CID 84622350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).