6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile

C15H20N2O — CID 84631577

IUPAC6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
SMILESCC1C(C#N)Oc2ccc(C(C)(C)C)cc2N1C
InChIInChI=1S/C15H20N2O/c1-10-14(9-16)18-13-7-6-11(15(2,3)4)8-12(13)17(10)5/h6-8,10,14H,1-5H3
InChIKeyKJBULTWBIKPKLH-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.09
Rot. Bonds

About 6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile

6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile (PubChem CID 84631577) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
PubChem CID84631577
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
SMILESCC1C(C#N)Oc2ccc(C(C)(C)C)cc2N1C
InChIInChI=1S/C15H20N2O/c1-10-14(9-16)18-13-7-6-11(15(2,3)4)8-12(13)17(10)5/h6-8,10,14H,1-5H3
InChIKeyKJBULTWBIKPKLH-UHFFFAOYSA-N
XLogP3.09
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
CID 84626816
2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 84626820
3,4,5-trimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
CID 84619882
4-(2-aminoethyl)-6-tert-butyl-2-methyl-1,4-benzoxazin-3-one
CID 82142321
3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
CID 82142884
4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one
CID 82143232
2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 82142986
2,3-dimethyl-5-phenyl-2H-1,3-benzoxazole
CID 23446366
2-(6-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-methylethanamine
CID 84629148
2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82232869
3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
CID 84639462
2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142560

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile?
The IUPAC name of 6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile (CID 84631577) is 6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile.
What is the SMILES notation for 6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile?
The canonical SMILES for 6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile is CC1C(C#N)Oc2ccc(C(C)(C)C)cc2N1C.
What is the InChIKey of 6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile?
The InChIKey is KJBULTWBIKPKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-10-14(9-16)18-13-7-6-11(15(2,3)4)8-12(13)17(10)5/h6-8,10,14H,1-5H3.
What are the key properties of 6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile?
6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile is sourced from PubChem (CID 84631577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).