3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile

C12H14N2O — CID 84619886

IUPAC3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile
SMILESCc1cc(C)c2c(c1)NC(C)C(C#N)O2
InChIInChI=1S/C12H14N2O/c1-7-4-8(2)12-10(5-7)14-9(3)11(6-13)15-12/h4-5,9,11,14H,1-3H3
InChIKeyAMIHQOGZKVJQIT-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.39
Rot. Bonds

About 3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile

3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile (PubChem CID 84619886) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile.

Molecular Properties

Compound Name3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile
PubChem CID84619886
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile
SMILESCc1cc(C)c2c(c1)NC(C)C(C#N)O2
InChIInChI=1S/C12H14N2O/c1-7-4-8(2)12-10(5-7)14-9(3)11(6-13)15-12/h4-5,9,11,14H,1-3H3
InChIKeyAMIHQOGZKVJQIT-UHFFFAOYSA-N
XLogP2.39
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile?
The IUPAC name of 3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile (CID 84619886) is 3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile.
What is the SMILES notation for 3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile?
The canonical SMILES for 3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile is Cc1cc(C)c2c(c1)NC(C)C(C#N)O2.
What is the InChIKey of 3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile?
The InChIKey is AMIHQOGZKVJQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-7-4-8(2)12-10(5-7)14-9(3)11(6-13)15-12/h4-5,9,11,14H,1-3H3.
What are the key properties of 3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile?
3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile is sourced from PubChem (CID 84619886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).